{"id":6985,"date":"2024-08-26T15:50:57","date_gmt":"2024-08-26T06:50:57","guid":{"rendered":"https:\/\/www.pirika.com\/wp\/?page_id=6985"},"modified":"2024-09-05T23:44:17","modified_gmt":"2024-09-05T14:44:17","slug":"mtc6b","status":"publish","type":"page","link":"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/cheminfo\/magician\/magician-tc\/mtc6b","title":{"rendered":"\u30cb\u30e5\u30fc\u30e9\u30eb\u30cd\u30c3\u30c8\u30ef\u30fc\u30af\u6cd5\u3092\u4f7f\u3063\u305fDrug Design-MTC6b"},"content":{"rendered":"\n<link rel=\"stylesheet\" href=\"https:\/\/www.pirika.com\/Images20\/TT.css\">\n<link rel=\"stylesheet\" href=\"https:\/\/www.pirika.com\/Images20\/title.css\">\n\n<p align=\"right\">2018.9.22<\/p>\n\n<iframe src=\"https:\/\/www.pirika.com\/title.html\" width=\"100%\"  id=\"inner-flame\"><\/iframe>\n\n\n\n<h3 class=\"wp-block-heading\"><a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/cheminfo\">\u60c5\u5831\u5316\u5b66+\u6559\u80b2<\/a> > <a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/cheminfo\/magician\">MAGICIAN \u990a\u6210\u8b1b\u5ea7<\/a> >\u3000<a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/cheminfo\/magician\/magician-tc\">\u8b1b\u7fa9\u8cc7\u6599<\/a> > \u7b2c6b\u56de \u518d\u69cb\u7bc9\u5b66\u7fd2\u6cd5\u3092\u53d6\u308a\u5165\u308c\u305f\u30cb\u30e5\u30fc\u30e9\u30eb\u30cd\u30c3\u30c8\u30ef\u30fc\u30af\u6cd5\u3068\u30c9\u30e9\u30c3\u30b0\u30fb\u30c7\u30b6\u30a4\u30f3<\/h3>\n\n\n\n<p>MAGICIAN(<span class=\"tadv-color\" style=\"color:#ff675f\"><strong>MA<\/strong><\/span>terials&nbsp;<span class=\"tadv-color\" style=\"color:#ff675f\"><strong>G<\/strong><\/span>enome\/<span class=\"tadv-color\" style=\"color:#ff675f\"><strong>I<\/strong><\/span>nformatics and&nbsp;<span class=\"tadv-color\" style=\"color:#ff675f\"><strong>C<\/strong><\/span>hemo-<span class=\"tadv-color\" style=\"color:#ff675f\"><strong>I<\/strong><\/span>nformatics&nbsp;<span class=\"tadv-color\" style=\"color:#ff675f\"><strong>A<\/strong><\/span>ssociate&nbsp;<span class=\"tadv-color\" style=\"color:#ff675f\"><strong>N<\/strong><\/span>etworks)<br>MAGICIAN\u3068\u306f\u3001\u6750\u6599\u30b2\u30ce\u30e0(<span class=\"tadv-color\" style=\"color:#ff675f\"><strong>Ma<\/strong><\/span>terials <strong><span class=\"tadv-color\" style=\"color:#ff675f\">G<\/span><\/strong>enome)\u3001\u6750\u6599\u60c5\u5831\u5b66(<span class=\"tadv-color\" style=\"color:#ff675f\"><strong>Ma<\/strong><\/span>terials <span class=\"tadv-color\" style=\"color:#ff675f\"><strong>I<\/strong><\/span>nformatics)\u3001\u60c5\u5831\u5316\u5b66(<span class=\"tadv-color\" style=\"color:#ff675f\"><strong>C<\/strong><\/span>hemo-<span class=\"tadv-color\" style=\"color:#ff675f\"><strong>I<\/strong><\/span>nformatics)\u3092\u7d50\u3073\u3064\u3051\u3066(<span class=\"tadv-color\" style=\"color:#ff675f\"><strong>A<\/strong><\/span>ssociate)\u30cd\u30c3\u30c8\u30ef\u30fc\u30af(<strong><span class=\"tadv-color\" style=\"color:#ff675f\">N<\/span><\/strong>etworks)\u3092\u69cb\u7bc9\u3057\u3066\u3044\u304b\u308c\u308b<span class=\"tadv-color\" style=\"color:#ff675f\"><strong>\u4eba\u8ca1<\/strong><\/span>\u3067\u3059\u3002<\/p>\n\n\n\n<h3 class=\"wp-block-heading\">\u6982\u8981<\/h3>\n\n\n\n<p>Materials Genome\u3092\u4f7f\u3063\u3066\u533b\u85ac\u54c1\u3092\u8a2d\u8a08\u3059\u308b\u3053\u3068\u3092\u8003\u3048\u3066\u307f\u307e\u3057\u3087\u3046\u3002<\/p>\n\n\n\n<p>\u304b\u3068\u8a00\u3063\u3066\u3001\u533b\u85ac\u54c1\u306e\u30ea\u30fc\u30c9\u5316\u5408\u7269\u3092\u8a2d\u8a08\u3059\u308b\u306e\u306f\u5b9f\u306b\u96e3\u3057\u3044\u3053\u3068\u3067\u3059\u3002<br>\u305d\u3053\u3067\u3001\u65e2\u306b\u3042\u308b\u533b\u85ac\u54c1\u306e\u57fa\u672c\u9aa8\u683c\u3092\u5229\u7528\u3057\u3066\u3001\u7f6e\u63db\u57fa\u3092\u69d8\u3005\u306b\u5909\u3048\u305f\u6642\u306b\u85ac\u7406\u6d3b\u6027\u304c\u3069\u3046\u5909\u5316\u3057\u305f\u304b\uff1f\u3092\u89e3\u6790\u3057\u3001\u85ac\u7406\u6d3b\u6027\u3092\u4e0a\u3052\u308b\u7f6e\u63db\u57fa\u3068\u305d\u306e\u4f4d\u7f6e\u3092\u7279\u5b9a\u3059\u308b\u65b9\u6cd5\u3092\u5b66\u3073\u307e\u3057\u3087\u3046\u3002<\/p>\n\n\n\n<p>\u88fd\u85ac\u4f1a\u793e\u306f\u9ad8\u5ea6\u306a\u8a08\u7b97\u6a5f\u79d1\u5b66\u3092\u99c6\u4f7f\u3057\u3066\u884c\u3063\u3066\u3044\u308b\u7814\u7a76\u5206\u91ce\u3067\u3059\u3002<br>\u3053\u308c\u307e\u3067\u306e\u7814\u7a76\u84c4\u7a4d\u3068\u3001\u9ad8\u901f\u306a\u30b3\u30f3\u30d4\u30e5\u30fc\u30bf\u3092\u4f7f\u3063\u3066\u9ad8\u7cbe\u5ea6\u306a\u5206\u5b50\u8ecc\u9053\u8a08\u7b97\u306a\u3069\u304b\u3089\u201c\u5206\u5b50\u306e\u907a\u4f1d\u5b50\u201c\u3092\u7279\u5b9a\u3057\u3066\u3001\u8a2d\u8a08\u3092\u884c\u3063\u3066\u3044\u307e\u3059\u3002<br>\u305d\u306e\u3088\u3046\u306a\u65b9\u6cd5\u306f\u6388\u696d\u3067\u6559\u3048\u3089\u308c\u308b\u3082\u306e\u3067\u3082\u7121\u3044\u306e\u3067\u3001\u3082\u3063\u3068\u7c21\u5358\u306aMaterials Genome\u3092\u4f7f\u3063\u305f\u3084\u308a\u65b9\u3092\u89e3\u8aac\u3057\u307e\u3057\u3087\u3046\u3002<\/p>\n\n\n\n<h4 class=\"wp-block-heading\">\u6e96\u5099<\/h4>\n\n\n\n<p>\u307e\u305a\u3001\u9752\u5c71\u667a\u592b\u5148\u751f\u306e\u300c\u30cb\u30e5\u30fc\u30e9\u30eb\u30cd\u30c3\u30c8\u30ef\u30fc\u30af\u306b\u3088\u308b\u85ac\u7269\u306e\u69cb\u9020\u6d3b\u6027\u76f8\u95a2\u306b\u95a2\u3059\u308b\u7814\u7a76\u300d\u3068\u3044\u3046\u5b66\u4f4d\u8ad6\u6587\u3092\u30cd\u30c3\u30c8\u304b\u3089\u30c0\u30a6\u30f3\u30ed\u30fc\u30c9\u3057\u307e\u3057\u3087\u3046\u3002<\/p>\n\n\n\n<p>\u5b9f\u306f\u3001\u7b46\u8005\u304c\u4f7f\u3063\u3066\u3044\u308b\u30cb\u30e5\u30fc\u30e9\u30eb\u30cd\u30c3\u30c8\u30ef\u30fc\u30af\u6cd5\u306e\u30d7\u30ed\u30b0\u30e9\u30e0\u306f\u3001\u9752\u5c71\u5148\u751f\u304c\u958b\u767a\u3055\u308c\u305f\u518d\u69cb\u7bc9\u5b66\u7fd2\u6cd5\u3092\u53d6\u308a\u5165\u308c\u305f\u3082\u306e\u3067\u3059\u3002<\/p>\n\n\n\n<p>\u5171\u7acb\u51fa\u7248\u306e\u300c\u968e\u5c64\u578b\u30cb\u30e5\u30fc\u30e9\u30eb\u30cd\u30c3\u30c8\u30ef\u30fc\u30af\u3000\u975e\u7dda\u5f62\u554f\u984c\u89e3\u6790\u3078\u306e\u5fdc\u7528\u300d\u5e02\u5ddd\u7d18\u8457(1993)\u306bFortran\u306e\u30d7\u30ed\u30b0\u30e9\u30e0(PSDD: Perceptron Simulator for Drug Design)\u304c\u8a18\u8f09\u3055\u308c\u3066\u3044\u307e\u3059\u3002<br>\u6614\u306fJCPE(\u65e5\u672c\u5316\u5b66\u30d7\u30ed\u30b0\u30e9\u30e0\u4ea4\u63db\u6a5f\u69cb\uff1aJapan Chemistry Program Exchange)\u304b\u3089\u30c0\u30a6\u30f3\u30ed\u30fc\u30c9\u3067\u304d\u307e\u3057\u305f\u304c\u3001\u4eca\u306f\u624b\u306b\u5165\u3089\u306a\u3044\u3088\u3046\u3067\u3059\u3002<\/p>\n\n\n\n<p>\u5316\u5b66\u7cfb\u306e\u5b66\u751f\u304c\u5316\u5b66\u7cfb\u306e\u30d7\u30ed\u30b0\u30e9\u30e0\u306e\u30bd\u30fc\u30b9\u30b3\u30fc\u30c9\u3092\u8aad\u3080\u6a5f\u4f1a\u304c\u5931\u308f\u308c\u305f\u306e\u306f\u6b8b\u5ff5\u306a\u3053\u3068\u3067\u3059\u3002\uff08\u30bd\u30fc\u30b9\u30b3\u30fc\u30c9\u3092\u8aad\u3093\u3067\u898b\u305f\u3044\u5b66\u751f\u306f\u3053\u3063\u305d\u308a\u9023\u7d61\u3092\u304f\u3060\u3055\u3044\u3002JCPE\u3067\u914d\u5e03\u3055\u308c\u305f\u30b3\u30fc\u30c9\u306f\u624b\u5143\u306b\u3042\u308a\u307e\u3059\u3002\uff09<\/p>\n\n\n\n<p>\u3068\u3042\u308c\u300125\u5e74\u4ee5\u4e0a\u524d\u306b\u958b\u767a\u3055\u308c\u305f\u30cb\u30e5\u30fc\u30e9\u30eb\u30cd\u30c3\u30c8\u30ef\u30fc\u30af\u30fb\u30b7\u30df\u30e5\u30ec\u30fc\u30bf\u3067Drug Design\u3092\u3069\u306e\u3088\u3046\u306b\u884c\u3063\u3066\u3044\u305f\u306e\u304b\u3001\u9752\u5c71\u5148\u751f\u306e\u5b66\u4f4d\u8ad6\u6587\u306b\u8a18\u8f09\u306e\u4f8b\u984c\u3092\u5b9f\u969b\u306b\u89e3\u6790\u3057\u3066\u307f\u307e\u3057\u3087\u3046\u3002<\/p>\n\n\n\n<p>\u30cb\u30e5\u30fc\u30e9\u30eb\u30cd\u30c3\u30c8\u30ef\u30fc\u30af\u30fb\u30b7\u30df\u30e5\u30ec\u30fc\u30bf(NNS)\u81ea\u4f53\u306f\u3001\u6700\u8fd1\u3001\u69d8\u3005\u306a\u3082\u306e\u304c\u30cd\u30c3\u30c8\u304b\u3089\u30c0\u30a6\u30f3\u30ed\u30fc\u30c9\u3067\u304d\u307e\u3059\u3002\u8208\u5473\u306e\u3042\u308b\u5b66\u751f\u306f\u3001\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\u3060\u3051\u6614\u306e\u3082\u306e\u3092\u4f7f\u3063\u3066\u3001\u6700\u65b0\u306e\u30b7\u30df\u30e5\u30ec\u30fc\u30bf\u306e\u5b9f\u529b\u3092\u8abf\u3079\u3066\u307f\u307e\u3057\u3087\u3046\u3002<\/p>\n\n\n\n<h4 class=\"wp-block-heading\">\u4f8b\u984c\u89e3\u6790<\/h4>\n\n\n\n<p>\u3000\u30ab\u30eb\u30dc\u30ad\u30ce\u30f3\u8a98\u5c0e\u4f53\u306f\u3001\u5236\u30ac\u30f3\u6297\u751f\u7269\u8cea\u30de\u30a4\u30c8\u30de\u30a4\u30b7\u30f3C\u306b\u57fa\u3065\u3044\u3066\u5408\u6210\u3055\u308c\u305f\u5316\u5408\u7269\u7fa4\u3067\u5b9f\u969b\u306b\u533b\u7642\u306b\u7528\u3044\u3089\u308c\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img decoding=\"async\" src=\"https:\/\/www.pirika.com\/Education\/JP\/MAGICIAN\/Examples\/images\/6bimage001.jpg\" alt=\"t\"\/><\/figure>\n\n\n\n<p>\u7f6e\u63db\u57fa\u3001R1, R2\u3092\u5909\u3048\u305f\u6642\u306e\u751f\u7269\u6d3b\u6027\u5024\u304c\u6c42\u3081\u3089\u308c\u3066\u3044\u307e\u3059\u3002<br>\u3053\u308c\u3089\u306e\u5316\u5408\u7269\u306e\u6d3b\u6027\u5024\u3092\u4e88\u6e2c\u3059\u308b\u305f\u3081\u306b\u3001\u8aac\u660e\u5909\u6570\u3092\u6e96\u5099\u3057\u307e\u3059\u3002\uff08\u3053\u306e\u90e8\u5206\u304c\u3001\u3053\u3046\u3057\u305f\u7814\u7a76\u3092\u884c\u3063\u305f\u3053\u3068\u304c\u306a\u3044\u521d\u5b66\u306e\u7814\u7a76\u8005\u3084\u30b3\u30f3\u30d4\u30e5\u30fc\u30bf\u3057\u304b\u77e5\u3089\u306a\u3044\u30c7\u30fc\u30bf\u30b5\u30a4\u30a8\u30f3\u30c6\u30a3\u30b9\u30c8\u306b\u306f\u96e3\u3057\u3044\u3068\u3053\u308d\u306b\u306a\u308a\u307e\u3059\u3002\uff09<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img decoding=\"async\" src=\"https:\/\/www.pirika.com\/Education\/JP\/MAGICIAN\/Examples\/images\/6bimage002.jpg\" alt=\"t\"\/><\/figure>\n\n\n\n<p>\u9752\u5c71\u5148\u751f\u305f\u3061\u306f\u3001\u5206\u5b50\u5c48\u6298\u5b9a\u6570(MR)\u3001\u758e\u6c34\u6027\u5b9a\u6570(\u03c0)\u3001\u7f6e\u63db\u57fa\u5b9a\u6570\uff08F\u304a\u3088\u3073R\uff09\u3001\u7acb\u4f53\u52b9\u679c\u3068\u758e\u6c34\u5b9a\u6570\u3092\u63a8\u5b9a\u3059\u308b\u305f\u3081\u306eMR1,2\u3001\u03c01.2\u306e6\u7a2e\u985e\u306e\u8aac\u660e\u5909\u6570\uff08\u8b58\u5225\u5b50\uff1aDescriptor\uff09\u3092\u7528\u3044\u3066\u3044\u307e\u3059\u3002<br>\u3053\u308c\u3089\u306e\u8b58\u5225\u5b50\u306e\u610f\u5473\u306f\u304a\u3044\u3066\u304a\u3044\u3066\u3001\u307e\u305a\u306f\u89e3\u6790\u3092\u884c\u3046\u305f\u3081\u306b\u30c7\u30fc\u30bf\u3092\u6253\u3061\u8fbc\u3093\u3067\u307f\u307e\u3057\u3087\u3046\u3002<br>\uff08\u8fd1\u3044\u5c06\u6765\u3001\u3053\u306e\u3088\u3046\u306a\u6253\u3061\u8fbc\u307f\u4f5c\u696d\u306fAI\u304c\u3084\u3063\u3066\u304f\u308c\u308b\u304b\u3082\u3057\u308c\u307e\u305b\u3093\u3002\u3057\u304b\u3057\u73fe\u72b6\u3067\u306f\u307e\u3060\u307e\u3060\u8aa4\u8a8d\u8b58\u304c\u591a\u3044\u3067\u3059\u3002\u6c5a\u3044\u30c7\u30fc\u30bf\u304c\u5165\u3063\u3066\u304f\u308b\u3068\u3001<a href=\"hhttps:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/cheminfo\/magician\/magician-tc\/mtc5\">\u4fee\u6b63\u3059\u308b\u624b\u9593=\u30af\u30ec\u30f3\u30b8\u30f3\u30b0<\/a>\u306f\u3001\u7d4c\u9a13\u4e0a\u3001\u81ea\u5206\u3067\u6253\u3061\u8fbc\u3080\u500d\u4ee5\u4e0a\u306e\u52b4\u529b\u304c\u304b\u304b\u308a\u307e\u3059\u30022024\u5e74\u3001\u8ad6\u6587\u4e2d\u306e\u30c6\u30fc\u30d6\u30eb\u6253\u3061\u8fbc\u307f\u306fChatGPT\u304c\u3084\u3063\u3066\u304f\u308c\u308b\u6642\u4ee3\u306b\u306a\u308a\u307e\u3057\u305f\u3002\u307b\u3093\u3068\u52a9\u304b\u308a\u307e\u3059\u3002\uff09<\/p>\n\n\n\n<p>\u30c7\u30fc\u30bf\u6253\u3061\u8fbc\u307f\u304c\u7d42\u308f\u3063\u305f\u3089\u3001\u307e\u305a\u306f\u3001\u91cd\u56de\u5e30\u8a08\u7b97\u3092\u884c\u3063\u3066\u307f\u307e\u3059\u3002<br>\u30bd\u30d5\u30c8\u30a6\u30a8\u30a2\u30fc\u306f\u6388\u696d\u3067\u914d\u5e03\u3057\u305fYSB\u3092\u7528\u3044\u308b\u304b\u3001Excel\u306b\u642d\u8f09\u3055\u308c\u3066\u3044\u308b\u5206\u6790\u30c4\u30fc\u30eb\u3092\u4f7f\u3063\u3066\u3082\u3088\u3044\u3067\u3059\u3002<\/p>\n\n\n\n<p>Activity= -0.02169*MR1,2 -0.09473*\u03c01,2 -0.4152480*\u03c02 -0.274901*MR1 -1.771798*F -0.749842*R + 6.174982<\/p>\n\n\n\n<p>\u5bb9\u6613\u306b\u91cd\u56de\u5e30\u5f0f\u304c\u6c42\u307e\u308a\u3001\u305d\u308c\u3092\u30b0\u30e9\u30d5\u8868\u793a\u3059\u308b\u3068\u4e0b\u56f3\u306e\u3088\u3046\u306b\u306a\u308a\u307e\u3059\u3002\u5927\u304d\u304f\u5916\u308c\u308b\u3082\u306e\u306f\u3001\u6253\u3061\u8fbc\u307f\u9593\u9055\u3044\u306e\u3053\u3068\u3082\u3042\u308b\u306e\u3067\u30c7\u30fc\u30bf\u3092\u898b\u76f4\u3057\u3066\u307f\u3066\u304f\u3060\u3055\u3044\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img decoding=\"async\" src=\"https:\/\/www.pirika.com\/Education\/JP\/MAGICIAN\/Examples\/images\/6bimage003.jpg\" alt=\"t\"\/><\/figure>\n\n\n\n<p>\u4f55\u6545\u3001NN\u6cd5\u3067\u63a8\u7b97\u3059\u308b\u524d\u306b\u5fc5\u305a\u91cd\u56de\u5e30\u6cd5\u3067\u8a08\u7b97\u3059\u308b\u306e\u304b\u3068\u3044\u3046\u3068\u3001NN\u6cd5\u306f\u975e\u5e38\u306b\u30d5\u30a3\u30c6\u30a3\u30f3\u30b0\u6027\u80fd\u304c\u9ad8\u3044\u306e\u3067\u3001\u591a\u5c11\u306e\u6253\u3061\u8fbc\u307f\u30a8\u30e9\u30fc\u304c\u3042\u3063\u3066\u3082\u30d5\u30a3\u30c6\u30a3\u30f3\u30b0\u3057\u3066\u3057\u307e\u3044\u3001\u3069\u306e\u30c7\u30fc\u30bf\u304c\u8aa4\u308a\u304b\u304c\u308f\u304b\u3089\u306a\u304f\u306a\u308b\u304b\u3089\u3067\u3059\u3002\uff08\u4f8b\u5e74\u3044\u304f\u3089\u8a00\u3063\u3066\u3082\u7aef\u6298\u308b\u5b66\u751f\u306f\u3044\u307e\u3059\u304c\u3001\u75db\u3044\u601d\u3044\u3092\u3057\u3066\u201c\u5b66\u3093\u3067\u201d\u3082\u3089\u3046\u3057\u304b\u3042\u308a\u307e\u305b\u3093\u3002\uff09<\/p>\n\n\n\n<p>\u6b21\u306b\u540c\u3058\u30c7\u30fc\u30bf\u3092\u7528\u3044\u3066\u3001\u30cb\u30e5\u30fc\u30e9\u30eb\u30cd\u30c3\u30c8\u30ef\u30fc\u30af\u6cd5\u3067\u5b66\u7fd2\u3055\u305b\u3066\u307f\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img decoding=\"async\" src=\"https:\/\/www.pirika.com\/Education\/JP\/MAGICIAN\/Examples\/images\/6bimage004.jpg\" alt=\"t\"\/><\/figure>\n\n\n\n<p>\u5b66\u4f4d\u8ad6\u6587\u3067\u306f\u3001\u5165\u529b\u5c64=7\u3001\u4e2d\u9593\u5c64=12\u3001\u51fa\u529b\u5c64=1\u3067\u8a08\u7b97\u3057\u3066\u3044\u307e\u3059\u304c\u3001\u79c1\u306e\u306eNNS\u306f\u6d41\u77f3\u306b20\u5e74\u4ee5\u4e0a\u6539\u826f\u3092\u91cd\u306d\u3066\u3044\u308b\u306e\u3067\u3001\u4e2d\u9593\u5c64\u306f5\u3067\u3082\u5341\u5206\u9ad8\u3044\u7cbe\u5ea6\u3067\u53ce\u675f\u3057\u3066\u3044\u308b\u4e8b\u304c\u308f\u304b\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u6bd4\u8f03\u3068\u3057\u3066\u5b66\u4f4d\u8ad6\u6587\u4e2d\u306e\u30c7\u30fc\u30bf\u3092\u30d7\u30ed\u30c3\u30c8\u3059\u308b\u3068\u4e0b\u56f3\u306e\u3088\u3046\u306b\u306a\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img decoding=\"async\" src=\"https:\/\/www.pirika.com\/Education\/JP\/MAGICIAN\/Examples\/images\/6bimage005.jpg\" alt=\"t\"\/><\/figure>\n\n\n\n<p>\u901a\u5e38\u306f\u3053\u3053\u307e\u3067\u51fa\u6765\u4e0a\u304c\u308b\u3068\u3001Leave-n-out(L-n-o)\u89e3\u6790\u3092\u884c\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u3053\u308c\u306f\u3001\u5b66\u7fd2\u30c7\u30fc\u30bf\u306e\u4e2d\u304b\u3089\u3001n\u500b\u3092\u5916\u3057\u3066\u30e2\u30c7\u30eb\u5f0f\u3092\u4f5c\u6210\u3057\u3001\u305d\u306e\u30e2\u30c7\u30eb\u5f0f\u3092\u7528\u3044\u3066\u3001\u5916\u3057\u305fn\u500b\u3092\u4e88\u6e2c\u3057\u3066\u4e88\u6e2c\u6027\u80fd\u3092\u691c\u8a3c\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u3057\u304b\u3057\u3001\u79c1\u306fL-n-o\u306f\u3042\u307e\u308a\u610f\u5473\u304c\u7121\u3044\u3088\u3046\u306b\u601d\u3063\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u4f8b\u3048\u3070\u4eca\u56de\u4f5c\u6210\u3057\u305f\u30e2\u30c7\u30eb\u3067\u3001\u4e00\u756a\u30a8\u30e9\u30fc\u306e\u5927\u304d\u306a5\u3064\u3092\u9664\u3044\u3066\u30e2\u30c7\u30eb\u3092\u4f5c\u6210\u3057\u3001\u305d\u306e5\u3064\u3092\u4e88\u6e2c\u3057\u3066\u307f\u308c\u3070\u3001\u304b\u3048\u3063\u3066\u8aa4\u5dee\u306f\u5927\u304d\u304f\u306a\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<p>L-n-o\u304c\u6210\u7acb\u3059\u308b\u306e\u306f\u3001\u3082\u3063\u3068\u30d3\u30c3\u30b0\u30c7\u30fc\u30bf\u304c\u5b58\u5728\u3057\u3066\u3001\u305d\u306e\u5927\u591a\u6570\u304c\u7dda\u306b\u8fd1\u3044\u3082\u306e\u3067\u3001\u5c11\u3057\u306e\u5916\u308c\u308b\u3082\u306e\u306b\u4f7f\u3063\u305f\u5834\u5408\u3060\u3051\u3067\u306f\u306a\u3044\u304b\u3068\u601d\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u305d\u308c\u3088\u308a\u306f\u3001\u5916\u308c\u308b\u3082\u306e\u306e\u7279\u5fb4\u3092\u3088\u304f\u8003\u3048\u3001\u65b0\u305f\u306a\u8b58\u5225\u5b50\u3092\u5c0e\u5165\u3059\u308b\u306a\u3069\u304c\u5b9f\u969b\u306b\u306f\u5927\u4e8b\u3067\u3042\u308b\u3068\u8003\u3048\u3066\u3044\u307e\u3059\u3002\uff08\u4f8b\u3048\u3070\u3001\u30d5\u30a7\u30cb\u30eb\u57fa\u304c\u5165\u308b\u3068\u5e38\u306b\u5916\u308c\u308b\u306a\u3069\u3002\uff09<\/p>\n\n\n\n<p>\u5b66\u4f4d\u8ad6\u6587\u306b\u3088\u308c\u3070\u3001L-n-o\u306e\u7d50\u679c\u306f\u826f\u597d\u3060\u3068\u3044\u3046\u3053\u3068\u3067\u3001\u3053\u3053\u307e\u3067\u3067\u304d\u308c\u3070\u3001\u6b21\u306f\u7f6e\u63db\u57fa\u3092\u7247\u3063\u7aef\u304b\u3089\u8272\u3005\u306a\u3082\u306e\u306b\u5909\u3048\u3066\u3001\u6d3b\u6027\u304c\u6700\u5927\u306b\u306a\u308b\u69cb\u9020\u3092\u63a2\u7d22\u3059\u308b\u3060\u3051\u306b\u306a\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u305d\u3053\u3067\u554f\u984c\u306a\u308b\u306e\u304c\u3001\u8b58\u5225\u5b50\u306e\u554f\u984c\u3067\u3059\u3002<\/p>\n\n\n\n<p>\u9752\u5c71\u5148\u751f\u305f\u3061\u306f\u3001\u5206\u5b50\u5c48\u6298\u5b9a\u6570(MR)\u3001\u758e\u6c34\u6027\u5b9a\u6570(\u03c0)\u3001\u7f6e\u63db\u57fa\u5b9a\u6570\uff08F\u304a\u3088\u3073R\uff09\u3001\u7acb\u4f53\u52b9\u679c\u3068\u758e\u6c34\u5b9a\u6570\u3092\u63a8\u5b9a\u3059\u308b\u305f\u3081\u306eMR1,2\u3001\u03c01.2\u306e6\u7a2e\u985e\u306e\u8b58\u5225\u5b50\u3092\u7528\u3044\u3066\u3044\u307e\u3059\u3002<br>\u305d\u308c\u3067\u306f\u3001\u65b0\u3057\u3044\u7f6e\u63db\u57fa\u3092\u8003\u3048\u305f\u3068\u304d\u306b\u3001\u305d\u306e\u7f6e\u63db\u57fa\u306e6\u3064\u306e\u8b58\u5225\u5b50\u3092\u3069\u3046\u3084\u3063\u3066\u624b\u306b\u5165\u308c\u305f\u3089\u826f\u3044\u306e\u3067\u3057\u3087\u3046\u304b\uff1f<br>\u5206\u5b50\u5c48\u6298\u306f\u5c48\u6298\u7387\u3001\u758e\u6c34\u5b9a\u6570\u306flog P(\u30aa\u30af\u30bf\u30ce\u30fc\u30eb\/\u6c34\u5206\u914d\u6bd4\u7387)\u306a\u3069\u304b\u3089\u5c0e\u304d\u51fa\u3055\u308c\u308b\u5b9a\u6570\u3067\u3059\u304c\u3001\u7f6e\u63db\u57fa\u5b9a\u6570\u306f\u3069\u3046\u3084\u3063\u3066\u6c42\u3081\u305f\u3089\u826f\u3044\u306e\u3067\u3057\u3087\u3046\u304b\uff1f<\/p>\n\n\n\n<p>\u307e\u305f\u3001\u3053\u308c\u3089\u306e\u5b9a\u6570\u306f\u7f6e\u63db\u57fa\u304c2\u3064\u3042\u308b\u6642\u306e\u5b9a\u6570\u3067\u3001\u3069\u3046\u53d6\u308a\u6271\u3063\u305f\u3089\u826f\u3044\u306e\u304b\u308f\u304b\u308a\u307e\u305b\u3093\u3002<br>\u8ad6\u6587\u306a\u3069\u3092\u9061\u308b\u5fc5\u8981\u304c\u3042\u308a\u307e\u3059\u3002<br>\u3053\u306e\u5206\u91ce\u306b\u660e\u308b\u3051\u308c\u3070\u3001\u3053\u308c\u3089\u306e\u5b9a\u6570\u306fHansch\u6cd5\u306e\u30d1\u30e9\u30e1\u30fc\u30bf\u3067\u3042\u308b\u3053\u3068\u304c\u308f\u304b\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u300c\u5b9a\u91cf\u7684\u69cb\u9020\u6d3b\u6027\u76f8\u95a2\u3000Hansch\u6cd5\u306e\u57fa\u790e\u3068\u5fdc\u7528\u300dC. Hansch \/ A. Leo \u6c5f\u5d0e\u4fca\u4e4b\u8a33\u3000\u5730\u4eba\u66f8\u9928<\/p>\n\n\n\n<p>\u306b\u306f\u3001229\u7a2e\u985e\u306e\u5b98\u80fd\u57fa\u306e\u5206\u5b50\u5c48\u6298\u5b9a\u6570(MR)\u3001\u758e\u6c34\u6027\u5b9a\u6570(\u03c0)\u3001\u7f6e\u63db\u57fa\u5b9a\u6570\uff08F\u3001R\uff09\u304c\u8a18\u8f09\u3055\u308c\u3066\u3044\u307e\u3059\u3002<br>\u305d\u308c\u3089\u304c\u3042\u3063\u3066\u3082\u3001\u3053\u306e\u5b66\u4f4d\u8ad6\u6587\u306e\u7f6e\u63db\u57fa\u3092\u5168\u3066\u306f\u7db2\u7f85\u3057\u3066\u3044\u307e\u305b\u3093\u3002<\/p>\n\n\n\n<p>\u305d\u3053\u3067\u65b0\u3057\u3044\u5b98\u80fd\u57fa\u3092\u8003\u3048\u305f\u5834\u5408\u3001\u81ea\u5206\u30676\u7a2e\u985e\u306e\u8b58\u5225\u5b50\u3092\u4f5c\u308a\u51fa\u3055\u306a\u304f\u3066\u306f\u306a\u308a\u307e\u305b\u3093\u3002<br>\u7f6e\u63db\u57fa\u306e\u30da\u30a2\u306b\u306a\u3063\u305f\u6642\u306e\u8b58\u5225\u5b50\u306e\u6df7\u5408\u30eb\u30fc\u30eb\u3092\u63a2\u3055\u306a\u304f\u3066\u306f\u306a\u308a\u307e\u305b\u3093\u3002<\/p>\n\n\n\n<p>\u305d\u3053\u3067\u3001\u6700\u8fd1\u306e\u98a8\u6f6e\u3068\u3057\u3066\u306f\u3001DFT\u4f7f\u3063\u305f\u9ad8\u7cbe\u5ea6\u306e\u5206\u5b50\u8ecc\u9053\u8a08\u7b97\u3084\u3063\u3066\u3001HOMO, LUMO\u3001\u30c0\u30a4\u30dd\u30fc\u30eb\u30e2\u30fc\u30e1\u30f3\u30c8\u3001\u5206\u5b50\u306e\u6b63\u8ca0\u306b\u8377\u96fb\u3057\u305f\u8868\u9762\u7a4d\u306a\u3069\u8a08\u7b97\u7d50\u679c\u3092\u8b58\u5225\u5b50\u306b\u3057\u3066\u3057\u307e\u3048\u3001\u3068\u3044\u3046\u4e71\u66b4\u306a\u65b9\u6cd5\u306b\u983c\u308b\u3053\u3068\u306b\u306a\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u3059\u308b\u3068\u3001\u30b9\u30fc\u30d1\u30fc\u30ef\u30fc\u30af\u30b9\u30c6\u30fc\u30b7\u30e7\u30f3\u3068\u9ad8\u4fa1\u306a\u30bd\u30d5\u30c8\u30a6\u30a8\u30a2\u30fc\u304c\u5fc5\u8981\u306b\u306a\u308a\u3001\u4e00\u822c\u4eba\u304b\u3089\u9060\u3044\u4e16\u754c\u306e\u7814\u7a76\u958b\u767a\u306b\u306a\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u305d\u308c\u306f\u3001\u305d\u308c\u3067\u5c02\u9580\u5bb6\u306b\u4efb\u305b\u3066\u3001\u307f\u3093\u306a\u304c\u697d\u3057\u3081\u308b\u30de\u30c6\u30ea\u30a2\u30eb\u30ba\u30fb\u30a4\u30f3\u30d5\u30a9\u30de\u30c6\u30a3\u30af\u30b9(MI)\u3067\u533b\u85ac\u54c1\u3092\u8a2d\u8a08\u3057\u3066\u307f\u307e\u3057\u3087\u3046\u3002<\/p>\n\n\n\n<p>MI\u306e\u5927\u5143\u306f\u3001Chemo-Informatics(\u5316\u5b66\u60c5\u5831\u5b66)\u3067\u3059\u3002<br>\u5316\u5408\u7269\u306e\u60c5\u5831\u306f\u5206\u5b50\u69cb\u9020\u306e\u4e2d\u306b\u5b58\u5728\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u758e\u6c34\u6027\u5b9a\u6570\u306e\u610f\u5473\u5408\u3044\u306f\u660e\u77ad\u3067\u3001\u6c34\u9178\u57fa\u3084\u30a2\u30df\u30c9\u57fa\u306a\u3069\u6c34\u6eb6\u6027\u306e\u9ad8\u3044\u5b98\u80fd\u57fa\u306f\u5024\u304c\u5c0f\u3055\u304f\u30de\u30a4\u30ca\u30b9\u306b\u306a\u308a\u307e\u3059\u3002\u758e\u6c34\u7684\u306a\u5b98\u80fd\u57fa\u306f\u30d7\u30e9\u30b9\u306b\u306a\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u5206\u5b50\u5c48\u6298\u5b9a\u6570\uff08MR\uff11\uff09\u306f\u91cd\u539f\u5b50\u306e\u6570\u304c\u5897\u3048\u308b\u306b\u3064\u308c\u3066\u5927\u304d\u304f\u306a\u308b\u5024\u306a\u306e\u3067\u3001\u7f6e\u63db\u57fa\u306e\u5927\u304d\u3055\u3001\u91cd\u3055\u3092\u8868\u3057\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<p>F\uff08\u5834\u8a98\u8d77\u52b9\u679c\uff09R\uff08\u5171\u9cf4\u52b9\u679c\uff09\u306f\u30cf\u30e1\u30c3\u30c8\u5b9a\u6570\u306b\u7531\u6765\u3059\u308b\u5b9a\u6570\u3067\u3059\u3002<br>\u30cf\u30e1\u30c3\u30c8\u5f0f\u306f1935\u5e74\u3054\u308d\u3001\u5b89\u606f\u9999\u9178\u985e\u306e\u30a4\u30aa\u30f3\u5316\u306b\u53ca\u307c\u3059\u7f6e\u63db\u57fa\u306e\u52b9\u679c\u3068\u3057\u3066\u5b9a\u6570\u5316\u3055\u308c\u307e\u3057\u305f\u3002<br>\u6614\u306e\u3084\u308a\u65b9\u306f\u3001\u3042\u308b\u7f6e\u63db\u57fa\u3092m\u4f4d\u3084p\u4f4d\u306b\u5c0e\u5165\u3057\u305f\u6642\u306e\u3001\u5b89\u606f\u9999\u9178\u30a8\u30b9\u30c6\u30eb\u306e\u52a0\u6c34\uff08\u52a0\u6eb6\u5a92\uff09\u5206\u89e3\u901f\u5ea6\u304b\u3089\u5b9a\u6570\u5316\u3059\u308b\u3082\u306e\u3067\u3057\u305f\u3002<br>\u5f53\u7136\u306a\u304c\u3089\u3001\u8907\u6570\u306e\u7f6e\u63db\u57fa\u304c\u5165\u308a\u8fbc\u3093\u3067\u304f\u308b\u3068\u3001\u52a0\u6210\u6027\u306f\u306a\u3044\u306e\u3067\u3050\u3061\u3083\u3050\u3061\u3083\u306b\u306a\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u8fd1\u5e74\u306f\u5206\u5b50\u8ecc\u9053\u8a08\u7b97\u306a\u3069\u306e\u7d50\u679c\u3068\u7f6e\u304d\u63db\u308f\u3063\u3066\u304d\u3066\u3044\u307e\u3059\u304c\u3001\u5b9f\u969b\u306e\u8a2d\u8a08\u6bb5\u968e\u3067\u306f\u3001\u7f6e\u63db\u57fa\u5b9a\u6570\u3068\u3057\u3066\u4e0e\u3048\u3089\u308c\u3066\u3044\u308bF\u3001R\u5b9a\u6570\u306e\u65b9\u304c\u9006\u8a2d\u8a08\u4e0a\u306f\u4fbf\u5229\u3067\u3059\u3002<\/p>\n\n\n\n<p>m\u4f4d\u3084p\u4f4d\u306e\u7279\u7570\u6027\u306f\u691c\u8a0e\u3067\u304d\u307e\u305b\u3093\u304c\u3001\u6eb6\u89e3\u5ea6\u30d1\u30e9\u30e1\u30fc\u30bf\u3092\u7f6e\u63db\u57fa\u306e\u8b58\u5225\u5b50\u3068\u3057\u3066\u4f7f\u3046\u7c21\u4fbf\u306a\u65b9\u6cd5\u3092\u7d39\u4ecb\u3057\u3066\u304a\u304d\u307e\u3057\u3087\u3046\u3002<\/p>\n\n\n\n<p><a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/hsp\">\u30cf\u30f3\u30bb\u30f3\u306e\u6eb6\u89e3\u5ea6\u30d1\u30e9\u30e1\u30fc\u30bf\uff08HSP\uff09<\/a>\u306f\u3001\u84b8\u767a\u306e\u30a8\u30cd\u30eb\u30ae\u30fc\u3092\u3001\u5206\u6563\u9805(dD)\u3001\u5206\u6975\u9805(dP)\u3001\u6c34\u7d20\u7d50\u5408\u9805(dH)\u306b\u5206\u5272\u3057\u305f3\u6b21\u5143\u306e\u6eb6\u89e3\u5ea6\u30d1\u30e9\u30e1\u30fc\u30bf\u3068\u3057\u3066\u77e5\u3089\u308c\u3066\u3044\u307e\u3059\u3002<br>\u4f3c\u305f\u30d9\u30af\u30c8\u30eb\u306e\u6eb6\u5a92\u306f\u4f3c\u305f\u30d9\u30af\u30c8\u30eb\u306e\u6eb6\u8cea\u3092\u6eb6\u89e3\u3059\u308b\u306e\u3067\u3001\u533b\u85ac\u54c1\u306e\u5438\u53ce\u306a\u3069\u306e\u89e3\u6790\u306b\u7528\u3044\u3089\u308c\u3066\u3044\u307e\u3059\u3002<br>\u79c1\u3082\u958b\u767a\u8005\u306e\u4e00\u54e1\u306a\u306e\u3067\u3001\u69d8\u3005\u306a\u5229\u7528\u65b9\u6cd5\u3092HP(www.pirika.com)\u306b\u8a18\u8f09\u3057\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u3053\u306e\u6eb6\u89e3\u5ea6\u30d1\u30e9\u30e1\u30fc\u30bf\u3068\u5206\u5b50\u4f53\u7a4d\u3092\u5404\u539f\u5b50\u56e3\u306b\u5bfe\u3057\u3066\u6c7a\u5b9a\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img decoding=\"async\" src=\"https:\/\/www.pirika.com\/Education\/JP\/MAGICIAN\/Examples\/images\/6bimage006.jpg\" alt=\"t\"\/><\/figure>\n\n\n\n<p>\u30d1\u30e9\u30e1\u30fc\u30bf\u306e\u6c7a\u5b9a\u306b\u306f\u3001\u6388\u696d\u3067\u914d\u5e03\u3057\u3066\u3044\u308bYMB\u3092\u7528\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u5206\u5b50\u306e\u304a\u7d75\u304b\u304d\u3092\u3057\u3066\u8a08\u7b97\u7d50\u679c\u3092\u53d6\u308a\u51fa\u3059\u3060\u3051\u306a\u306e\u3067\u975e\u5e38\u306b\u7c21\u5358\u306b\u884c\u3048\u307e\u3059\u3002<br>\u4f7f\u3044\u65b9\u306f\u3053\u3061\u3089\u3092\u53c2\u7167\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img decoding=\"async\" src=\"https:\/\/www.pirika.com\/Education\/JP\/MAGICIAN\/Examples\/images\/6bimage007.jpg\" alt=\"t\"\/><\/figure>\n\n\n\n<p>\u5b98\u80fd\u57fa\u306b\u30c0\u30df\u30fc\u30a2\u30c8\u30e0\uff08\u4e0b\u56f3\u3067Po\u3068\u8868\u8a18\uff09\u3092\u3064\u3051\u305f\u5206\u5b50\u3092\u63cf\u3044\u3066Properties\u30dc\u30bf\u30f3\u3092\u62bc\u3059\u3068HSP\u3082\u542b\u3081\u5404\u7a2e\u8a08\u7b97\u7d50\u679c\u304c\u51fa\u529b\u3055\u308c\u307e\u3059\u3002\u3053\u306e\u7d50\u679c\u3092\u30b3\u30d4\u30fc\u3057\u8868\u8a08\u7b97\u30bd\u30d5\u30c8\u306b\u30da\u30fc\u30b9\u30c8\u3057\u3066\u304a\u304d\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u3053\u306e\u3088\u3046\u306b\u3057\u3066\u3001\u81ea\u5206\u306e\u7528\u3044\u305f\u3044\u7f6e\u63db\u57fa\u306eHSP\u3068\u7f6e\u63db\u57fa\u4f53\u7a4d\u306e\u4e00\u89a7\u8868\u3092\u4f5c\u6210\u3057\u3066\u304a\u304d\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img decoding=\"async\" src=\"https:\/\/www.pirika.com\/Education\/JP\/MAGICIAN\/Examples\/images\/6bimage008.jpg\" alt=\"t\"\/><\/figure>\n\n\n\n<p>\u305d\u3057\u3066\u3001\u5148\u307b\u3069\u306e6\u3064\u306e\u8b58\u5225\u5b50\u306e\u4ee3\u308f\u308a\u306b\u3001\uff12\u7d44\u306e [\u4f53\u7a4d\u3001dD, dP, dH]\u3092\u8b58\u5225\u5b50\u3068\u3057\u3066\u4f7f\u3063\u3066\u4e0a\u8a18\u306e\u30c6\u30fc\u30d6\u30eb\u3092\u4f5c\u6210\u3057\u307e\u3059\u3002<br>\u5206\u6563\u9805(dD)\u306f\u5206\u5b50\u306e\u5c48\u6298\u7387\u3068\u76f8\u95a2\u304c\u3042\u308b\u30d1\u30e9\u30e1\u30fc\u30bf\u3067\u3059\u3002HSP\u306e\u7d44\u307f\u304c\u758e\u6c34\u6027\u3092\u8868\u73fe\u3059\u308b\u306e\u3067\u3001\u8a98\u8d77\u3084\u5171\u9cf4\u306f\u8868\u73fe\u3057\u3066\u3044\u307e\u305b\u3093\u304c\u3001\u533b\u85ac\u54c1\u306e\u6eb6\u89e3\u6027\u306b\u95a2\u3057\u3066\u306f\u5fc5\u8981\u306a\u60c5\u5831\u306f\u63c3\u3063\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img decoding=\"async\" src=\"https:\/\/www.pirika.com\/Education\/JP\/MAGICIAN\/images\/Hansch.jpg\" alt=\"\"\/><\/figure>\n\n\n\n<p>HSPiP\u3068\u3044\u3046\u30bd\u30d5\u30c8\u3092\u8cfc\u5165\u3059\u308c\u3070\u3001\u30c9\u30ca\u30fc\uff06\u30a2\u30af\u30bb\u30d7\u30bf\u30fc\u307e\u3067\u8a08\u7b97\u306b\u542b\u3081\u308b\u4e8b\u304c\u3067\u304d\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u3053\u306e\u30c6\u30fc\u30d6\u30eb\u3092\u4f7f\u3063\u3066\u3001\u307e\u305a\u306f\u304a\u6c7a\u307e\u308a\u306e\u91cd\u56de\u5e30\u8a08\u7b97\u3092\u884c\u3044\u307e\u3059\u3002<br>\u6570\u70b9\u5927\u304d\u304f\u5916\u308c\u308b\u30b1\u30fc\u30b9\u3082\u3042\u308a\u307e\u3059\u304c\u3001\u5927\u307e\u304b\u306b\u306f\u60aa\u304f\u7121\u3044\u8b58\u5225\u5b50\u3067\u3042\u308b\u3053\u3068\u304c\u308f\u304b\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img decoding=\"async\" src=\"https:\/\/www.pirika.com\/Education\/JP\/MAGICIAN\/Examples\/images\/6bimage009.jpg\" alt=\"t\"\/><\/figure>\n\n\n\n<p>\u6b21\u306b\u3001\u3053\u306e\u30c6\u30fc\u30d6\u30eb\u3092\u30cb\u30e5\u30fc\u30e9\u30eb\u30cd\u30c3\u30c8\u30ef\u30fc\u30af\u306b\u3001\u518d\u69cb\u7bc9\u5b66\u7fd2\u306e\u983b\u5ea6\u306f1\/500, \u4e2d\u9593\u5c64=5\u3067\u5b66\u7fd2\u3092\u3055\u305b\u307e\u3059\u3002<br>\u7d50\u679c\u3068\u3057\u3066\u306f\u3001\u4e0b\u56f3\u306b\u793a\u3059\u3088\u3046\u306b\u826f\u597d\u306b\u6d3b\u6027\u3092\u8868\u73fe\u3067\u304d\u3066\u3044\u308b\u3053\u3068\u304c\u5206\u304b\u308a\u307e\u3059\u3002<br>\u3053\u306eHSP\u3067\u53ce\u675f\u3057\u305f\u3053\u3068\u306f\u3001\u6b21\u306e\u3053\u3068\u3092\u793a\u3057\u3066\u3044\u307e\u3059\u3002<br>\u3053\u306e\u5316\u5408\u7269\u306e\u6d3b\u6027\u306f\u3001\u6eb6\u89e3\u6027\u304c\u652f\u914d\u7684\u3067\u3001\u7f6e\u63db\u57fa\u304c\u96fb\u5b50\u3092\u62bc\u3057\u305f\u308a\u3001\u5f15\u3044\u305f\u308a\u3001\u5171\u9cf4\u3057\u305f\u308a\u306f\u3042\u307e\u308a\u5927\u304d\u304f\u306f\u95a2\u4e0e\u3057\u3066\u3044\u306a\u3044\u3068\u8a00\u3048\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img decoding=\"async\" src=\"https:\/\/www.pirika.com\/Education\/JP\/MAGICIAN\/Examples\/images\/6bimage010.jpg\" alt=\"t\"\/><\/figure>\n\n\n\n<p>\u3053\u306e\u4e88\u6e2c\u5f0f\u304c\u6210\u7acb\u3059\u308b\u3068\u3001\u7f6e\u63db\u57fa\u306e\u8b58\u5225\u5b50\u3068\u3057\u3066[\u4f53\u7a4d\u3001dD, dP, dH]\u304c\u5f97\u3089\u308c\u308c\u3070\u3001\u6d3b\u6027\u3092\u4e88\u6e2c\u3067\u304d\u3001\u3055\u3089\u306b\u6d3b\u6027\u306e\u9ad8\u3044\u30ab\u30eb\u30dc\u30ad\u30ce\u30f3\u8a98\u5c0e\u4f53\u3092\u5206\u5b50\u8a2d\u8a08\u3067\u304d\u308b\u3053\u3068\u304c\u53ef\u80fd\u306b\u306a\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<p>HSP\u306f\u6700\u8fd1\u3001dH\u3092\u30c9\u30ca\u30fc\u6027\u3001\u30a2\u30af\u30bb\u30d7\u30bf\u30fc\u6027\u306b\u5206\u5272\u3059\u308b\u8a66\u307f\u3082\u306a\u3055\u308c\u3066\u3044\u307e\u3059\u3002<br><s>\u6b21\u4e16\u4ee3\u30d0\u30fc\u30b8\u30e7\u30f3\u3067\u306fdHED, dHEA\u306a\u3069\u306e\u6307\u6a19\u3082\u4f7f\u3048\u308b\u3088\u3046\u306b\u306a\u308a\u307e\u3059<\/s>\u3002<\/p>\n\n\n\n<p>\u305d\u3046\u3057\u305f\u65b0\u3057\u3044\u8b58\u5225\u5b50\u3082\u542b\u3081\u3066\u7f6e\u63db\u57fa\u306e\u30c7\u30fc\u30bf\u30d9\u30fc\u30b9\u3092\u4f5c\u6210\u3057\u3001\u65b0\u305f\u306a\u533b\u85ac\u54c1\u8a2d\u8a08\u3092\u884c\u3046\u3053\u3068\u304c\u3001\u666e\u901a\u306ePC\u3068\u6388\u696d\u3067\u4f7f\u3063\u3066\u3044\u308b\u30bd\u30d5\u30c8\u30a6\u30a8\u30a2\u30fc\u3060\u3051\u3067\u3067\u304d\u3066\u3057\u307e\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u305d\u308c\u304c\u3001Materials Genome\u306e\u9762\u767d\u3055\u3067\u3042\u308a\u3001\u918d\u9190\u5473\u3067\u3059\u3002<br>\u9006\u306b\u8a00\u3048\u3070\u3001\u9ad8\u4fa1\u306a\u30bd\u30d5\u30c8\u3068\u9ad8\u4fa1\u306a\u30cf\u30fc\u30c9\u30a6\u30a8\u30a2\u30fc\u304c\u533b\u85ac\u54c1\u958b\u767a\u306e\u53c2\u5165\u969c\u58c1\u3067\u3042\u3063\u305f\u6642\u4ee3\u306f\u7d42\u308f\u3063\u305f\u3068\u3044\u3046\u3053\u3068\u3067\u3059\u3002<\/p>\n\n\n\n<p>\u3061\u306a\u307f\u306b\u7b46\u8005\u306e\u4f5c\u6210\u3057\u305fNNS\u306f\u51fa\u529b\u3068\u3057\u3066\u3001JAVA(C#)\u306e\u30d7\u30ed\u30b0\u30e9\u30e0\u3092\u51fa\u529b\u3059\u308b\u3088\u3046\u306b\u306a\u3063\u3066\u3044\u308b\u306e\u3067\u3001\u30d7\u30ed\u30b0\u30e9\u30e0\u304c\u66f8\u3051\u308c\u3070\u3001\u7f6e\u63db\u57fa\u3092\u9806\u756a\u306b\u5165\u308c\u66ff\u3048\u3066\u5168\u3066\u306e\u7d44\u307f\u5408\u308f\u305b\u3092\u8a08\u7b97\u3057\u3066\u4e00\u756a\u9ad8\u3044\u6d3b\u6027\u306e\u69cb\u9020\u3092\u53d6\u308a\u51fa\u3059\u3053\u3068\u3082\u53ef\u80fd\u3067\u3059\u3002<\/p>\n\n\n\n<p>MAGICIAN\u990a\u6210\u8b1b\u5ea7\u7528\u306b\u306f\u3001Web\u30a2\u30d7\u30ea\u306e\u96db\u5f62\u304c\u3042\u308b\u306e\u3067\u3001\u5f97\u3089\u308c\u305f\u30d7\u30ed\u30b0\u30e9\u30e0\u3092\u30da\u30fc\u30b9\u30c8\u3059\u308c\u3070\u4e88\u6e2c\u5024\u306f\u3059\u3050\u306b\u5f97\u3089\u308c\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u307e\u305f\u3001Excel\u306e\u8a08\u7b97\u5f0f\u3068\u3057\u3066\u3082\u51fa\u529b\u3055\u308c\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img decoding=\"async\" src=\"https:\/\/www.pirika.com\/Education\/JP\/MAGICIAN\/Examples\/images\/6bimage011.jpg\" alt=\"t\"\/><\/figure>\n\n\n\n<p>Excel\u306e\u30de\u30af\u30ed\u304c\u8a18\u8f09\u3067\u304d\u308b\u306a\u3089\u3001\u7f6e\u63db\u57fa\u30c7\u30fc\u30bf\u3092\u9806\u306b\u5165\u308c\u66ff\u3048\u306a\u304c\u3089\u3001\u8a08\u7b97\u7d50\u679c\u3092\u53d6\u308a\u51fa\u3059\u3053\u3068\u3082\u53ef\u80fd\u3067\u3059\u3002<\/p>\n\n\n\n<p>\u5927\u4e8b\u306a\u70b9\u306f\u3001\u3082\u3057\u65b0\u3057\u3044\u5b9f\u9a13\u3092\u884c\u3063\u3066\u7d50\u679c\u304c\u51fa\u305f\u3089\u3001\u3059\u3050\u306b\u30cb\u30e5\u30fc\u30e9\u30eb\u30cd\u30c3\u30c8\u30ef\u30fc\u30af\u3092\u7d44\u307f\u76f4\u305b\u308b\u304b\u3069\u3046\u304b\u3067\u3059\u3002<\/p>\n\n\n\n<p>\u4f7f\u3048\u3070\u4f7f\u3046\u307b\u3069\u3001\u6027\u80fd\u304c\u9ad8\u304f\u306a\u3063\u3066\u3044\u304d\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u8ad6\u6587\u3092\u66f8\u3044\u305f\u3089\u7d42\u308f\u308a\u306e\u5927\u5b66\u306e\u7814\u7a76\u3068\u306f\u9055\u3044\u3001\u4f01\u696d\u306e\u7814\u7a76\u306f\u7af6\u4e89\u306b\u52dd\u3064\u305f\u3081\u306b\u3001\u958b\u767a\u30b9\u30d4\u30fc\u30c9\u3092\u3069\u3046\u3042\u3052\u3066\u3044\u304f\u304b\uff1f\u3000\u304c\u7126\u70b9\u306b\u306a\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u305d\u306e\u305f\u3081\u306b\u3001Materials genome\u3084Materials Informatics\u3092\u5229\u7528\u3057\u305f\u3044\u3068\u3044\u3046\u3053\u3068\u3092\u5fd8\u308c\u3066\u306f\u306a\u308a\u307e\u305b\u3093\u3002<br>\u307e\u305f\u3001\u305d\u3046\u3057\u305f\u518d\u8a08\u7b97\u3001\u518d\u30a2\u30d7\u30ea\u30b1\u30fc\u30b7\u30e7\u30f3\u5316\u304c\u3001\u305d\u306e\u9053\u306e\u5c02\u9580\u5bb6\u306b\u983c\u3089\u306a\u304f\u3066\u306f\u3067\u304d\u306a\u3044\u306e\u3060\u3068\u3059\u308b\u3068\u3001\u30b9\u30d4\u30fc\u30c9\u30a2\u30c3\u30d7\u306f\u671f\u5f85\u3067\u304d\u307e\u305b\u3093\u3002<br>\u81ea\u5206\u3067\u3084\u308b\u3057\u304b\u7121\u3044\u3057\u3001AI\u306e\u6559\u80b2\u4fc2\u3068\u3057\u3066\u306f\u3001\u305d\u3061\u3089\u306e\u65b9\u304c\u9069\u3057\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u3068\u3082\u3042\u308c\u300125\u5e74\u524d\u306b\u3067\u304d\u3066\u3044\u305fDrug Design\u306e\u30b7\u30b9\u30c6\u30e0\u3067\u3082\u6709\u52b9\u306b\u50cd\u304f\u3053\u3068\u304c\u518d\u78ba\u8a8d\u3067\u304d\u305f\u3057\u3001\u8b58\u5225\u5b50\u3068\u3057\u3066\u3082HSP\uff08\u3053\u308c\u308250\u5e74\u524d\u306e\u30d1\u30e9\u30e1\u30fc\u30bf\u3067\u306f\u3042\u308b\u304c\uff09\u304c\u6709\u52b9\u3067\u3042\u308b\u3053\u3068\u304c\u308f\u304b\u308a\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<p>\u305d\u308c\u3067\u306f\u3082\u3046\u5c11\u3057\u8907\u96d1\u306a\u7cfb\u3067\u3082\u78ba\u8a8d\u3057\u3066\u304a\u304d\u307e\u3057\u3087\u3046\u3002<\/p>\n\n\n\n<h4 class=\"wp-block-heading\">\u5fdc\u7528\u7df4\u7fd2<\/h4>\n\n\n\n<p>Nonlinear Quantitative Structure-Activity Relationship for the Inhibition of Dihydrofolate Reductase by Pyrimidines<br>J. Med. Chem. 1996, 39, 3526-3532<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img decoding=\"async\" src=\"https:\/\/www.pirika.com\/Education\/JP\/MAGICIAN\/Examples\/images\/6bimage012.jpg\" alt=\"t\"\/><\/figure>\n\n\n\n<p>\u3053\u306e\u8ad6\u6587\u306bPirimidine\u8a98\u5c0e\u4f53\u306e\u85ac\u7406\u6d3b\u6027\u306e\u30c7\u30fc\u30bf\u304c\u8a18\u8f09\u3055\u308c\u3066\u3044\u308b\u306e\u3067\u3001\u3053\u308c\u3092\u89e3\u6790\u3057\u3066\u307f\u307e\u3057\u3087\u3046\u3002R1, R2, R3\u306e\u7f6e\u63db\u57fa\u306e\u7a2e\u985e\u3068\u6d3b\u6027\u304c\u8a18\u8f09\u3055\u308c\u3066\u3044\u308b\u306e\u3067\u3001\u7f6e\u63db\u57fa\u306e[\u4f53\u7a4d\u3001dD, dP, dH]\u3092\u5168\u3066\u8a08\u7b97\u3057\u3066\u304a\u304d\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img decoding=\"async\" src=\"https:\/\/www.pirika.com\/Education\/JP\/MAGICIAN\/Examples\/images\/6bimage013.jpg\" alt=\"t\"\/><\/figure>\n\n\n\n<p>\uff08\u56f0\u3063\u305f\u3053\u3068\u306b\u300138. COH2CH2OCH3\u3068\u304b\u300162. OCH2O\u3068\u304b\u3044\u3046\u591a\u5206\u8aa4\u690d\u306e\u7f6e\u63db\u57fa\u304c\u3042\u308a\u307e\u3059\u304c\u3001\u3053\u308c\u3089\u306f\u9664\u3044\u3066\u8003\u3048\u307e\u3059\u3002\uff09<\/p>\n\n\n\n<p>\u3053\u306e\u89e3\u6790\u306e\u5834\u5408\u306f\u3001\u30ab\u30eb\u30dc\u30ad\u30ce\u30f3\u8a98\u5c0e\u4f53\u306e\u5834\u5408\u306b\u306f\u7121\u8996\u3067\u304d\u305f\u3001\u7f6e\u63db\u57fa\u306e\u4f4d\u7f6e\u7279\u7570\u6027\uff08\u540c\u3058\u7f6e\u63db\u57fa\u3067\u3082\u3001m\u4f4d\u3001p\u4f4d\u306b\u4ed8\u304f\u6642\u3067\u6d3b\u6027\u304c\u7570\u306a\u308b\uff09\u30b1\u30fc\u30b9\u304c\u751f\u3058\u308b\u53ef\u80fd\u6027\u304c\u3042\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u7279\u306bR1\u3068R3\u306f\u5bfe\u79f0\u306a\u95a2\u4fc2\u306e\u540c\u3058m\u4f4d\u7f6e\u63db\u306a\u306e\u3067\u30013,4\u7f6e\u63db\u30685,4\u7f6e\u63db\u306f\u5b66\u7fd2\u3055\u305b\u308b\u30c7\u30fc\u30bf\u306b\u5de5\u592b\u304c\u5fc5\u8981\u3067\u3059\u3002<\/p>\n\n\n\n<p>\u307e\u305a\u3001\u304a\u6c7a\u307e\u308a\u306e\u91cd\u56de\u5e30\u8a08\u7b97\u3092\u884c\u3046\u3068\u4e0b\u56f3\u306e\u3088\u3046\u306b\u306a\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img decoding=\"async\" src=\"https:\/\/www.pirika.com\/Education\/JP\/MAGICIAN\/Examples\/images\/6bimage014.jpg\" alt=\"t\"\/><\/figure>\n\n\n\n<p>\u4e00\u70b9\u5927\u304d\u304f\u5916\u308c\u308b\u5316\u5408\u7269\u306f\u3001#10\u306e3,5\u4f4d\u306b\uff08m\u4f4d\u306b\uff09CH2OH\u304c\u4ed8\u304f\u5316\u5408\u7269\u3067\u3059\u3002<\/p>\n\n\n\n<p>\uff03\uff11\u306e3,5\u4f4d\u306b\uff08m\u4f4d\u306b\uff09OH\u304c\u4ed8\u304f\u5316\u5408\u7269\u306f\u4eca\u56de\u691c\u8a0e\u3055\u308c\u3066\u3044\u308b\u5316\u5408\u7269\u306e\u4e2d\u3067\u6700\u3082\u6d3b\u6027\u304c\u4f4e\u3044\u3082\u306e\u3067\u3059\u3002<br>CH2OH\u3068OH\u3067\u306f\u8b58\u5225\u5b50\u306e\u5024\u304c\u975e\u5e38\u306b\u4f3c\u901a\u3063\u3066\u3057\u307e\u3046\u306e\u3067\u3001\u3053\u306e\u3088\u3046\u306a\u7d50\u679c\u306b\u306a\u3063\u305f\u3068\u601d\u308f\u308c\u307e\u3059\u3002<\/p>\n\n\n\n<p>Activity=<br>0.00191*Vol-0.0367*dD+0.08908*dP-0.04885*dH+<br>0.00197*Vol-0.08230*dD+0.0089*dP+0.024390*dH+<br>0.00191*Vol-0.0367*dD+0.08908*dP-0.04885*dH+9.04893<\/p>\n\n\n\n<p>\u91cd\u56de\u5e30\u5f0f\u304b\u3089\u660e\u3089\u304b\u306a\u3088\u3046\u306b\u3001\uff13\u4f4d\u3068\uff15\u4f4d\u306e\u8a08\u7b97\u5024\u306f\u540c\u3058\u306b\u306a\u308a\u307e\u3059\u3002<br>\u4f8b\u3048\u3070OH\u304c\u4ed8\u52a0\u3059\u308b\u5834\u5408\u3001[\u4f53\u7a4d\u3001dD, dP, dH]\u306f\u3001[16.5, 21.1, 21.9, 45.6] \u3067\u540c\u3058\u3067\u3059\u304c\u3001<br>\uff13\u4f4d\u3001\uff15\u4f4d<br>0.00191*Vol-0.0367*dD+0.08908*dP-0.04885*dH=\u22121.02<br>\uff14\u4f4d<br>0.00197*Vol-0.08230*dD+0.0089*dP+0.024390*dH=-0.40<br>\u3068\u306a\u308a\u307e\u3059\u3002<br>\u3064\u307e\u308a\u540c\u3058\u7f6e\u63db\u57fa\u3067\u3042\u3063\u3066\u3082\u3001\u4ed8\u52a0\u3059\u308b\u4f4d\u7f6e\u306b\u3088\u3063\u3066\u6d3b\u6027\u304c\u7570\u306a\u308b\u4e8b\u304c\u8868\u73fe\u3067\u304d\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img decoding=\"async\" src=\"https:\/\/www.pirika.com\/Education\/JP\/MAGICIAN\/Examples\/images\/6bimage015.jpg\" alt=\"t\"\/><\/figure>\n\n\n\n<p>\u6b21\u306b\u30cb\u30e5\u30fc\u30e9\u30eb\u30cd\u30c3\u30c8\u30ef\u30fc\u30af\u306b\u3001\u518d\u69cb\u7bc9\u5b66\u7fd2\u306e\u983b\u5ea61\/500, \u4e2d\u9593\u5c64=8\u3067\u5b66\u7fd2\u3092\u3055\u305b\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u7d50\u679c\u306f\u4e0a\u56f3\u306b\u793a\u3057\u305f\u3088\u3046\u306b\u7dba\u9e97\u306b\u53ce\u675f\u3057\u307e\u3057\u305f\u3002<br>\u3053\u306e\u30b1\u30fc\u30b9\u3067\u3082\u3001\u5316\u5408\u7269\u306e\u6d3b\u6027\u306f\u6eb6\u89e3\u6027\u304c\u652f\u914d\u7684\u3067\u3001\u7f6e\u63db\u57fa\u304c\u96fb\u5b50\u3092\u62bc\u3057\u305f\u308a\u3001\u5f15\u3044\u305f\u308a\u3001\u5171\u9cf4\u3057\u305f\u308a\u306f\u3042\u307e\u308a\u6d3b\u6027\u306b\u95a2\u4fc2\u306a\u3044\u4e8b\u304c\u793a\u5506\u3055\u308c\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u3053\u308c\u3089\u306e\u4f8b\u306e\u3088\u3046\u306b\u3001\u30cb\u30e5\u30fc\u30e9\u30eb\u30cd\u30c3\u30c8\u30ef\u30fc\u30af\u6cd5\u3092\u4f7f\u3063\u305fQSAR\uff08\u5b9a\u91cf\u7684\u69cb\u9020\u6d3b\u6027\u76f8\u95a2\uff09\u306f2000\u5e74\u3054\u308d\u306b\u306f\u30d6\u30fc\u30e0\u3067\u3057\u305f\u3002<\/p>\n\n\n\n<p>\u3057\u304b\u3057\u3001\u30d6\u30fc\u30e0\u306f\u6025\u901f\u306b\u7d42\u7109\u3057\u3001\u30b5\u30dd\u30fc\u30c8\u30d9\u30af\u30bf\u30fc\u30de\u30b7\u30f3\uff08SVM\uff09\u3001\u30d9\u30a4\u30ba\u7d71\u8a08\u306a\u3069\u306b\u79fb\u3063\u3066\u884c\u304d\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<p>20\u5e74\u306e\u6642\u3092\u7d4c\u3066\u3001\u307e\u305f\u30c7\u30a3\u30fc\u30d7\u30e9\u30fc\u30cb\u30f3\u30b0\u6cd5\u3068\u3044\u3046\u30cb\u30e5\u30fc\u30e9\u30eb\u30cd\u30c3\u30c8\u30ef\u30fc\u30af\u6cd5\u304c\u30d6\u30fc\u30e0\u306b\u306a\u3063\u3066\u3044\u307e\u3059\u304c\u300120\u5e74\u524d\u306f\u4f55\u6545\u30d6\u30fc\u30e0\u304c\u7d42\u308f\u308a\u3001\u4eca\u56de\u306f\u4e00\u6642\u671f\u306e\u30d6\u30fc\u30e0\u3067\u7d42\u308f\u3089\u306a\u3044\u3068\u8a00\u3048\u308b\u306e\u304b\uff1f\u3000\u79c1\u306e\u898b\u89e3\u3082\u793a\u3057\u3066\u304a\u304d\u307e\u3057\u3087\u3046\u3002<\/p>\n\n\n\n<p>\u554f\u984c\u306f\u3001QSAR\u5f0f\u306e\u4f7f\u3044\u65b9\u306b\u3042\u308b\u3068\u601d\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u3042\u308b\u7f6e\u63db\u57fa\u306e3\u3064\u306e\u7d44\u307f\u304c\u6c7a\u307e\u308c\u3070\u3001\u6d3b\u6027\u304c\u6c7a\u307e\u308a\u307e\u3059\u3002<br>\u7f6e\u63db\u57fa\u306f\u3001\u4eca\u56de\u306e\u5834\u5408\uff13\u7d44\u306e\u4f53\u7a4d\u3068HSP\u3001[\u4f53\u7a4d1\u3001dD1, dP1, dH1], [\u4f53\u7a4d2\u3001dD2, dP2, dH2], [\u4f53\u7a4d3\u3001dD3, dP3, dH3]\u3067\u8868\u3059\u3053\u3068\u304c\u3067\u304d\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u305d\u3053\u3067\u30cb\u30e5\u30fc\u30e9\u30eb\u30cd\u30c3\u30c8\u30ef\u30fc\u30af\u306e\u5b66\u7fd2\u306b\u3088\u3063\u3066\u3001\u6d3b\u6027\u3068\u7f6e\u63db\u57fa\u306e\u6301\u3064\u8b58\u5225\u5b50\uff08\u4f53\u7a4d\u3068HSP\uff09\u306e\u95a2\u4fc2\u3092\u6b63\u3057\u304f\u8868\u73fe\u3067\u304d\u3066\u3044\u308b\u306e\u306a\u3089\u3001\u4e88\u6e2c\u6027\u80fd\u3082\u9ad8\u3044\u3068\u671f\u5f85\u3057\u3066\u3057\u307e\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u3057\u304b\u3057\u591a\u304f\u306e\u5834\u5408\u3001\u3053\u306e\u4e88\u6e2c\u306f\u88cf\u5207\u3089\u308c\u307e\u3059\u3002\u524d\u306e6a\u56de\u3067\u8ff0\u3079\u305f\u3088\u3046\u306b\u30c7\u30fc\u30bf\u6570\u3092\u5897\u3084\u305b\u3070\u3001\u3053\u306e\u904e\u5b66\u7fd2\u306f\u3042\u308b\u7a0b\u5ea6\u6291\u3048\u308b\u3053\u3068\u304c\u3067\u304d\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img decoding=\"async\" src=\"https:\/\/www.pirika.com\/Education\/JP\/MAGICIAN\/Examples\/images\/6bimage016.jpg\" alt=\"t\"\/><\/figure>\n\n\n\n<figure class=\"wp-block-image\"><img decoding=\"async\" src=\"https:\/\/www.pirika.com\/Education\/JP\/MAGICIAN\/Examples\/images\/6bimage017.jpg\" alt=\"t\"\/><\/figure>\n\n\n\n<p>\u305d\u3053\u3067\u3001\u30d3\u30c3\u30b0\u30c7\u30fc\u30bf\u304c\u3042\u308c\u3070\u30cb\u30e5\u30fc\u30e9\u30eb\u30cd\u30c3\u30c8\u30ef\u30fc\u30af\u6cd5\u306eQSAR\u3067\u3082\u4e88\u6e2c\u6027\u3092\u9ad8\u304f\u3059\u308b\u4e8b\u306f\u53ef\u80fd\u3067\u3059\u3002\u3053\u3046\u3057\u305fSin\u30ab\u30fc\u30d6\u3067\u3042\u308c\u3070\u3001\u81ea\u7531\u306b\u30c7\u30fc\u30bf\u6570\u3092\u5897\u3084\u3059\u4e8b\u306f\u53ef\u80fd\u3067\u3057\u3087\u3046\u3002<\/p>\n\n\n\n<p>\u3057\u304b\u3057\u3001\u533b\u85ac\u54c1\u306e\u958b\u767a\u3067\u306f\u3001\u7f6e\u63db\u57fa\u306eHSP\u306f\u540c\u3058\u3067\u3001\u4f53\u7a4d\u3060\u3051\u5c11\u3057\u5c0f\u3055\u304f\u3068\u3044\u3046\u30c7\u30fc\u30bf\u306f\u53d6\u308b\u3053\u3068\u304c\u3067\u304d\u307e\u305b\u3093\u3002\u30dd\u30ea\u30de\u30fc\u306e\u8a2d\u8a08\u306e\u56de\u3067\u3001\u91cf\u5b50\u5316\u30d9\u30eb\u30c8\u306e\u8a71\u3092\u3057\u305f\u304c\u3001\u98db\u3073\u98db\u3073\u306e\u5024\u3057\u304b\u53d6\u308c\u306a\u3044\u306e\u3067\u3059\u3002<\/p>\n\n\n\n<p>\u305d\u3053\u3067\u3001\u3042\u308b\u73fe\u8c61\u3092\u3001\u3042\u308b\u8b58\u5225\u5b50\u3067\u8868\u73fe\u3067\u304d\u305f\uff08\u53ce\u675f\u3057\u305f\uff09\u5f8c\u306b\u306f\u3001\u81ea\u5df1\u7d44\u7e54\u5316\u30cb\u30e5\u30fc\u30e9\u30eb\u30cd\u30c3\u30c8\u30ef\u30fc\u30af\uff08SOM\uff09\u3067\u691c\u8a3c\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<p>SOM: Self-Organizing Map\u6cd5\u306f\u3001\u591a\u6b21\u5143\u30d9\u30af\u30c8\u30eb\u30922\u6b21\u5143\u306b\u30de\u30c3\u30d4\u30f3\u30b0\u65b9\u6cd5\u3067\u30011981\u5e74\u306b\u30b3\u30db\u30cd\u30f3\u306b\u3088\u3063\u3066\u958b\u767a\u3055\u308c\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<p>\u3053\u306e<a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/cheminfo\/chemo-info\/som\">SOM\u6cd5\u306e\u89e3\u8aac<\/a>\u306f\u4ed6\u306b\u8b72\u308b\u3068\u3057\u3066\u3001\u7c21\u5358\u306b\u8aac\u660e\u3059\u308b\u3068\u3001\u4f3c\u305f\u3088\u3046\u306a\u30d9\u30af\u30c8\u30eb\u306f2\u6b21\u5143\u4e0a\u306e\u4f3c\u305f\u4f4d\u7f6e\u306b\u30de\u30c3\u30d4\u30f3\u30b0\u3055\u308c\u308b\u3068\u8a00\u3046\u7279\u5fb4\u3092\u6301\u3063\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u3064\u307e\u308a\u3001\u4eca\u56de\uff13\u7d44\u306e[\u4f53\u7a4d\u3001HSP]\u306f12\u6b21\u5143\u30d9\u30af\u30c8\u30eb\u3067\u3001\u3053\u306e12\u6b21\u5143\u30d9\u30af\u30c8\u30eb\u304c\u3001\u5bfe\u79f0\u3082\u542b\u3081104\u7a2e\u985e\u5b58\u5728\u3057\u307e\u3059\u3002<br>\u3053\u306e104\u7a2e\u985e\u306e12\u6b21\u5143\u30d9\u30af\u30c8\u30eb\u3092\u3001\u4f3c\u305f\u30d9\u30af\u30c8\u30eb\u306f\u4f3c\u305f\u4f4d\u7f6e\u306b\u30de\u30c3\u30d4\u30f3\u30b0\u3059\u308b\u4e8b\u304c\u3067\u304d\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u53e3\u3067\u8aac\u660e\u3059\u308b\u3068\u96e3\u3057\u3044\u306e\u3067\u3001\u30c6\u30fc\u30d6\u30eb\u3092\u30b3\u30d4\u30fc\u3057\u3001SOM\u306e\u30a2\u30d7\u30ea\u30b1\u30fc\u30b7\u30e7\u30f3\u306b\u30da\u30fc\u30b9\u30c8\u3057\u3001\u30d7\u30ed\u30b0\u30e9\u30e0\u3092\u8d70\u3089\u305b\u3066\u307f\u307e\u3057\u3087\u3046\u3002<\/p>\n\n\n\n<p>104\u30c7\u30fc\u30bf\u3092\u5168\u3066\u8868\u793a\u3059\u308b\u3068\u898b\u306b\u304f\u304f\u306a\u308b\u306e\u3067\u3001<br>\u6d3b\u6027\u304c8.6\u4ee5\u4e0a\u306e\u3082\u306e\u3092HH,<br>\u6d3b\u6027\u304c7.74\u4ee5\u4e0a8.6\u672a\u6e80\u306e\u3082\u306e\u3092H<br>6\u4ee5\u4e0b\u306e\u3082\u306e\u3092LL,<br>6.5\u4ee5\u4e0b6\u4ee5\u4e0a\u306e\u3082\u306e\u306bL\u3068\u3044\u3046\u30e9\u30d9\u30eb\u3092\u3064\u3051\u305f\u3002<br>\uff08\u4ee5\u4e0b\u306e\u8868\u793a\u306fPro\u7248\u3002Web\u7248\u306f\u3088\u308a\u7c21\u7565\u306e\u7d50\u679c\u3057\u304b\u898b\u308b\u3053\u3068\u306f\u3067\u304d\u306a\u3044\u3002\uff09<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img decoding=\"async\" src=\"https:\/\/www.pirika.com\/Education\/JP\/MAGICIAN\/Examples\/images\/6bimage018.jpg\" alt=\"t\"\/><\/figure>\n\n\n\n<p>SOM\u306e\u7d50\u679c\u306f\u30ad\u30e3\u30f3\u30d0\u30b9\u306b\u8868\u793a\u3055\u308c\u307e\u3059\u304c\u3001Chart to Excel\u30dc\u30bf\u30f3\u3092\u62bc\u3057\u3001\u7d50\u679c\u3092\u30b3\u30d4\u30fc\u3057\u3001\u30a8\u30af\u30bb\u30eb\u306b\u30da\u30fc\u30b9\u30c8\u3059\u308b\u4e8b\u304c\u3067\u304d\u307e\u3059\u3002<br>\u7d30\u304b\u3044\u691c\u8a0e\u306f\u30a8\u30af\u30bb\u30eb\u3067\u884c\u3063\u305f\u65b9\u304c\u4fbf\u5229\u3067\u3059\u3002<br>HH\u306e\u8fd1\u8fba\u3092\u8abf\u3079\u3066\u307f\u307e\u3057\u3087\u3046\u3002<br>\u307b\u3068\u3093\u3069\u306eHH\u306f\u305d\u306e\u5468\u8fba\u306b\u3001LL, L, \u201c.\u201d\u3001H\u306f\u3044\u307e\u305b\u3093\u3002<br>\u3068\u3053\u308d\u304c\u3001\uff12\u7b87\u6240\u307b\u3069HH\u306e\u5468\u8fba\u306bL\u304c\u304f\u308b\u9818\u57df\u304c\u3042\u308a\u307e\u3059\u3002\u305d\u306e\u8fd1\u8fba\u3067\u306f\u6d3b\u6027\u306fL\u304b\u3089HH\u306b\u6025\u5909\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img decoding=\"async\" src=\"https:\/\/www.pirika.com\/Education\/JP\/MAGICIAN\/Examples\/images\/6bimage019.jpg\" alt=\"t\"\/><\/figure>\n\n\n\n<p>\u305d\u308c\u3092\u6a21\u5f0f\u56f3\u3068\u3057\u3066\u8868\u3059\u3068\u4e0b\u56f3\u306e\u3088\u3046\u306b\u306a\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img decoding=\"async\" src=\"https:\/\/www.pirika.com\/Education\/JP\/MAGICIAN\/Examples\/images\/6bimage020.jpg\" alt=\"t\"\/><\/figure>\n\n\n\n<p>\u30cb\u30e5\u30fc\u30e9\u30eb\u30cd\u30c3\u30c8\u30ef\u30fc\u30af\u6cd5\u3067\u53ce\u675f\u3059\u308b\u3068\u3044\u3046\u4e8b\u306f\u3001\u6d3b\u6027\u304c\u5927\u304d\u304f\u5909\u5316\u3059\u308b\u70b9\u3092\u6ed1\u3089\u304b\u306b\u3064\u306a\u3050\u66f2\u7dda\u3092\u30cb\u30e5\u30fc\u30e9\u30eb\u30cd\u30c3\u30c8\u30ef\u30fc\u30af\u304c\u898b\u3064\u3051\u305f\u3068\u3044\u3046\u3053\u3068\u306b\u306a\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u3057\u304b\u3057\u3001\u305d\u306e\u30cb\u30e5\u30fc\u30e9\u30eb\u30cd\u30c3\u30c8\u30ef\u30fc\u30af\u306e\u4e2d\u8eab\u306f\u30d6\u30e9\u30c3\u30af\u30dc\u30c3\u30af\u30b9\u3067\u3001\u8d64\u3001\u9752\u3001\u7dd1\u306e\u3069\u306e\u3088\u3046\u306a\u66f2\u7dda\u3067\u3064\u306a\u3044\u3060\u304b\u306f\u308f\u304b\u308a\u307e\u305b\u3093\u3002<\/p>\n\n\n\n<p>\u3053\u308c\u3089\u306e\u70b9\u306e\u4e2d\u9593\u3050\u3089\u3044\u306e\u4fee\u98fe\u57fa\u304c\u3042\u308c\u3070\u826f\u3044\u306e\u3067\u3059\u304c\u3001\u4fee\u98fe\u57fa\u306e\u300cHSP\u3092\u540c\u3058\u306b\u3057\u305f\u307e\u307e\u4f53\u7a4d\u3092\u6e1b\u3089\u3059\u300d\u306a\u3069\u3068\u3044\u3046\u4e8b\u306f\u3067\u304d\u307e\u305b\u3093\u3002<\/p>\n\n\n\n<p>\u5f93\u3063\u3066\u591a\u304f\u306e\u5834\u5408\u306f\u4e0d\u5b89\u5b9a\u9818\u57df\u3067\u306f\u3001\u305f\u3068\u3048NN\u6cd5\u304c\u3088\u304f\u5b9f\u9a13\u5024\u3092\u518d\u73fe\u3067\u304d\u3066\u3044\u3066\u3082\u4e88\u6e2c\u6027\u80fd\u306f\u51fa\u307e\u305b\u3093\u3002<\/p>\n\n\n\n<p>\u5b89\u5b9a\u9818\u57df\u306b\u3044\u308b\u3001HH\u3001H\u306a\u3069\u306e\u4fee\u98fe\u57fa\u3092\u5909\u5316\u3055\u305b\u305f\u6642\u306e\u6d3b\u6027\u3092QSAR\u3067\u4e88\u6e2c\u3057\u3066\u3001\u958b\u767a\u3059\u308b\u969b\u306e\u512a\u5148\u9806\u4f4d\u3092\u3064\u3051\u3066\u884c\u304f\u306e\u304c\u65e9\u9053\u3067\u3059\u3002<\/p>\n\n\n\n<p>\u3064\u307e\u308a\u3001\u5b9a\u91cf\u7684\u89e3\u6790\u3068\u5b9a\u6027\u7684\u89e3\u6790\u3092\u7d44\u307f\u5408\u308f\u305b\u3066\u8a55\u4fa1\u3057\u3066\u3044\u304b\u306a\u3044\u3068\u6b32\u3057\u3044\u7b54\u3048\u306f\u898b\u3064\u304b\u308a\u307e\u305b\u3093\u3002<br>\u3053\u3053\u3067\u5927\u4e8b\u306a\u306e\u306f\u3001H\u3001M\u3001L\u306e\u30e9\u30d9\u30ea\u30f3\u30b0\u306f\u7814\u7a76\u8005\u306e\u4e3b\u89b3\u3067\u3064\u3051\u305f\u3082\u306e\u3060\u3068\u3044\u3046\u4e8b\u3067\u3059\u3002<br>\u3064\u3051\u65b9\u6b21\u7b2c\u3067\u5b89\u5b9a\u9818\u57df\u3001\u4e0d\u5b89\u5b9a\u9818\u57df\u306f\u5909\u308f\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u3064\u307e\u308a\u7814\u7a76\u8005\u306e\u30bb\u30f3\u30b9\u3067\u8003\u3048\u65b9\u304c\u5909\u308f\u308b\u3002\u52c9\u5f37\u306e\u3057\u304c\u3044\u304c\u3042\u308b\u79d1\u5b66\u3068\u8a00\u3048\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u30c7\u30a3\u30fc\u30d7\u30e9\u30fc\u30cb\u30f3\u30b0\u306a\u3069\u306e\u6280\u8853\u3067\u306f\u3001\u7c97\u8996\u5316\u5c64\u306e\u8a2d\u8a08\u304c\u91cd\u8981\u306b\u306a\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u753b\u50cf\u89e3\u6790\u306e\u5834\u5408\u306b\u306f\u3001\u76ee\u3001\u9f3b\u3001\u53e3\u3068\u304b\u3067\u7c97\u8996\u5316\u5c64\u3092\u8a2d\u8a08\u3057\u3066\u884c\u304f\u3088\u3046\u3067\u3059\u304c\u3001\u69cb\u9020\u5f0f\u306e\u5834\u5408\u306f\u3053\u3046\u3057\u305f\u81ea\u5df1\u7d44\u7e54\u5316\u30cb\u30e5\u30fc\u30e9\u30eb\u30cd\u30c3\u30c8\u30ef\u30fc\u30af\uff08SOM\uff09\u3067\u8a08\u7b97\u3057\u305f\u30de\u30c3\u30d7\u3092\u7c97\u8996\u5316\u5c64\u306b\u4f7f\u3046\u306e\u3082\u4e00\u3064\u306e\u8003\u3048\u65b9\u3067\u3057\u3087\u3046\u3002<\/p>\n\n\n\n<p>Indian Journal of Advances in Chemical Science 4(4) (2016) 374-385<br>\u306a\u3069\u3082\u3001\u304a\u3082\u3057\u308d\u3044\u8ad6\u6587\u306a\u306e\u3067\u3001\u6642\u9593\u3092\u898b\u3064\u3051\u3066\u66f8\u304d\u8db3\u3057\u3066\u884c\u3053\u3046\u3068\u601d\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<h4 class=\"wp-block-heading\">\u96d1\u8a18<\/h4>\n\n\n\n<p>\u30cb\u30e5\u30fc\u30e9\u30eb\u30cd\u30c3\u30c8\u30ef\u30fc\u30af\u30fb\u30b7\u30b9\u30c6\u30e0(NNS)\u81ea\u4f53\u306f\u3001\u4eca\u3084\u975e\u5e38\u306b\u7c21\u5358\u306b\u5165\u624b\u3067\u304d\u307e\u3059\u3002<br>\u3000<br>\u81ea\u5206\u306f\u3001\u5316\u5b66\u306b\u306f\u5316\u5b66\u7279\u6709\u306e\u554f\u984c\u304c\u3042\u308a\u3001\u305d\u308c\u306f\u6570\u5b66\u8005\u306b\u306f\u7406\u89e3\u3067\u304d\u306a\u3044\u3068\u601d\u3063\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u305d\u3053\u3067\u3001\u9752\u5c71\u5148\u751f\u304c\u4f5c\u3089\u308c\u3001\u81ea\u5206\u304c\u6210\u9577\u3055\u305b\u305fNNS\u304c\u3001\u610f\u5473\u304c\u7121\u3044\u3068\u306f\u601d\u3063\u3066\u306f\u3044\u307e\u305b\u3093\u3002<br>\u3082\u3057\u3001\u5316\u5b66\u7cfb\u306e\u5b66\u751f\u304c\u30b7\u30b9\u30c6\u30e0\u69cb\u7bc9\u306e\u65b9\u3078\u9032\u3080\u306e\u3067\u3042\u308c\u3070\u3001\u6700\u65b0\u306eNNS\u306b\u5316\u5b66\u7279\u6709\u306e\u30aa\u30f3\u30c8\u30ed\u30b8\u30fc\u3092\u7d44\u307f\u8fbc\u3093\u3067\u6b32\u3057\u3044\u3068\u601d\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<p>NNS\u306f\u305d\u306e\u3046\u3061\u826f\u3044\u3082\u306e\u304c\u4f7f\u3048\u308b\u3088\u3046\u306b\u306a\u308a\u307e\u3059\u3002<br>\u30d7\u30ed\u30b0\u30e9\u30df\u30f3\u30b0\u306a\u3069\u306b\u8208\u5473\u306e\u306a\u3044\u5927\u591a\u6570\u306e\u5316\u5b66\u7cfb\u306e\u5b66\u751f\u306f\u3001NNS\u306b\u98df\u3079\u3055\u305b\u308b\u8b58\u5225\u5b50\u3092\u3069\u308c\u3060\u3051\u5408\u7406\u7684\u306b\u4f5c\u308a\u51fa\u305b\u308b\u304b\uff1f\u3000\u3092\u81ea\u5206\u306e\u58f2\u308a\u306b\u3057\u3066\u6b32\u3057\u3044\u3068\u601d\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<p>3\u3064\u306e\u4f4d\u7f6e\u306b100\u7a2e\u985e\u306e\u5b98\u80fd\u57fa\u3092\u9806\u756a\u306b\u3064\u3051\u308b\u3002<br>\u5168\u90e8\u30671000000\u7a2e\u985e\u306ePirimidine\u8a98\u5c0e\u4f53\u3092\u5168\u90e8DFT\u8a08\u7b97\u3057\u3066\u4e00\u756a\u826f\u3044\u3082\u306e\u3092\u9078\u3076\u3002<br>30\u5206\u3067\u3001100\u7a2e\u985e\u306e\u5b98\u80fd\u57fa\u306eHSP\u8b58\u5225\u5b50\u3092\u4f5c\u308a\u51fa\u3057\u30011\u6642\u9593\u3067\u30cb\u30e5\u30fc\u30e9\u30eb\u30cd\u30c3\u30c8\u30ef\u30fc\u30af\u306b\u5b66\u7fd2\u3055\u305b\u30013\u5206\u30671000000\u7a2e\u985e\u306ePirimidine\u8a98\u5c0e\u4f53\u3092\u8a55\u4fa1\u3059\u308b\u3002<\/p>\n\n\n\n<p>DFT\u8a08\u7b97\u3082\u3067\u304d\u308b\u306b\u8d8a\u3057\u305f\u3053\u3068\u306f\u7121\u3044\u304c\u3001\u4f01\u696d\u304c\u6b32\u3057\u3044\u306e\u306f\u3069\u3061\u3089\u306e\u4eba\u6750\u3060\u308d\u3046\u304b\uff1f\u3000\u3088\u304f\u8003\u3048\u3066\u6b32\u3057\u3044\u3068\u601d\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u6700\u8fd1\u306eAI\u30d6\u30fc\u30e0\u3067\u3001\u5316\u5b66\u7cfb\u306e\u5b66\u751f\u3082\u3001\u8a08\u7b97\u6a5f\u5316\u5b66\u7cfb\u3092\u5fd7\u671b\u3059\u308b\u4e8b\u304c\u591a\u304f\u306a\u3063\u3066\u304d\u3066\u3044\u308b\u3068\u805e\u3044\u3066\u3044\u307e\u3059\u3002<br>\u30cf\u30e1\u30c3\u30c8\u5b9a\u6570\u306a\u3069\u3001\u5316\u5b66\u306e\u6df1\u6df5\u3092\u8997\u304b\u306a\u304f\u3066\u3082\u7c21\u5358\u306b\u8b58\u5225\u5b50\u304c\u624b\u306b\u5165\u308b\u306e\u3060\u304b\u3089\u3001\u52c9\u5f37\u3057\u306a\u304f\u3066\u3082\u3001\u697d\u3057\u3066\u7a3c\u3052\u308b\u3002<\/p>\n\n\n\n<p>\u305d\u3093\u306a\u3001\u697d\u306a\u3084\u308a\u65b9\u306f\u3001AI\u306e\u3082\u3063\u3068\u3082\u5f97\u610f\u3068\u3059\u308b\u3068\u3053\u308d\u3067\u3059\u3002<\/p>\n\n\n\n<p>\u8fd1\u3044\u5c06\u6765\u3001\u52dd\u624b\u306bDFT\u8a08\u7b97\u3057\u306a\u304c\u3089\u6750\u6599\u8a2d\u8a08\u3059\u308bAI\u304c\u3067\u304d\u3066\u3082\u81ea\u5206\u306f\u9a5a\u304d\u307e\u305b\u3093\u3002<\/p>\n\n\n\n<p>\u305d\u306e\u6642\u306bAI\u306b\u4ed5\u4e8b\u3092\u660e\u3051\u6e21\u3059\u304b\u3001\u81ea\u5206\u306e\u8003\u3048\u3092\u7d44\u307f\u8fbc\u3093\u3060\u30cb\u30e5\u30fc\u30e9\u30eb\u30cd\u30c3\u30c8\u30ef\u30fc\u30af\u306bAI\u30a2\u30b7\u30b9\u30c8\u3057\u3066\u3082\u3089\u3044\u306a\u304c\u3089\u4ed5\u4e8b\u3092\u3059\u308b\u304b\u3002<\/p>\n\n\n\n<p>\u4eba\u751f\u89b3\u304c\u554f\u308f\u308c\u3066\u3044\u308b\u306e\u3067\u3057\u3087\u3046\u3002<\/p>\n\n\n\n<p>\u30cf\u30f3\u30bb\u30f3\u306e\u6eb6\u89e3\u5ea6\u30d1\u30e9\u30e1\u30fc\u30bf(HSP)\u3092\u8b58\u5225\u5b50\u306b\u4f7f\u3046\u3053\u3068\u306e\u6709\u52b9\u6027\u3092\u4eca\u56de\u7d39\u4ecb\u3057\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<p>HSP\u3092\u539f\u5b50\u56e3\u306b\u5272\u308a\u632f\u308b\u306e\u306f\u3001\u5c11\u3057\u30c6\u30af\u30cb\u30c3\u30af\u304c\u5fc5\u8981\u3060\u304c\u6163\u308c\u308c\u3070\u7c21\u5358\u3067\u3059\u3002<\/p>\n\n\n\n<p>\u6b27\u7c73\u306e\u533b\u85ac\u54c1\u30e1\u30fc\u30ab\u30fc\u306f\u5168\u3066HSPiP\u3068\u3044\u3046HSP\u3092\u6271\u3046\u30bd\u30d5\u30c8\u30a6\u30a8\u30a2\u30fc\u306f\u5c0e\u5165\u6e08\u307f\u3067\u3059\u3002<\/p>\n\n\n\n<p>\u6700\u8fd1\u3001\u3055\u3089\u306bHSP\u3092Materials Genome, Informatics\u3067\u6271\u3044\u3084\u3059\u304f\u3057\u305f\u3001CLI(Command Line Interface)\u30d0\u30fc\u30b8\u30e7\u30f3\u306eHSP\u306e\u9700\u8981\u304c\u9ad8\u307e\u3063\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u3053\u306e\u30d0\u30fc\u30b8\u30e7\u30f3\u306f\u3001Pipeline Pilot \u3092\u4f7f\u3063\u3066\u9ad8\u901f\u306bMI\u3092\u56de\u3059\u306e\u306b\u9069\u3057\u3066\u3044\u307e\u3059\u3002\u65e5\u672c\u3067\u3082<del>\u3084\u3063\u3068\u5f15\u304d\u5408\u3044\u304c\u6765\u59cb\u3081\u305f\u304c\u3001\u6700\u521d\u306b\u8cfc\u5165\u3059\u308b\u306e\u306f\u3069\u3053\u3067\u3042\u308d\u3046\u304b<\/del>\uff1f<br>2020\u5e74\u304b\u3089\u5c0e\u5165\u304c\u6025\u901f\u306b\u5897\u3048\u3066\u304d\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<p>CLI\u30d0\u30fc\u30b8\u30e7\u30f3\u306f\u500b\u4eba\u3067\u8cb7\u3048\u308b\u5024\u6bb5\u3067\u306f\u3042\u308a\u307e\u305b\u3093\u304c\u3001\u5b66\u751f\u30d0\u30fc\u30b8\u30e7\u30f3\u306eYMB\u304c\u4f7f\u3044\u3053\u306a\u305b\u308c\u3070\u3001\u4eca\u56de\u7d39\u4ecb\u3057\u305fDrug Design\u3050\u3089\u3044\u306f\u3001\u3088\u308a\u7c21\u5358\u306b\u3067\u304d\u308b\u3067\u3057\u3087\u3046\u3002<\/p>\n\n\n\n<p>\uff08\u9006\u306bPipeline Pilot \u3084Material Studio\u306f\u500b\u4eba\u3067\u8cb7\u3048\u308b\u3088\u3046\u306a\u30bd\u30d5\u30c8\u3067\u306f\u7121\u3044\u306e\u3067\u3001\u305d\u306e\u4e2d\u3067\u3069\u3046\u4f7f\u3046\u306e\u304b\u306f\u3001\u81ea\u5206\u306f\u77e5\u308a\u307e\u305b\u3093\u3002\u8ab0\u304b\u3001\u3053\u308c\u3089\u306e\u30bd\u30d5\u30c8\u3092\u5bc4\u4ed8\u3057\u3066\u304f\u308c\u306a\u3044\u3082\u306e\u3067\u3057\u3087\u3046\u304b\uff1f\u3000\u3068\u306f\u8a00\u3063\u3066\u3082\u3001\u81ea\u5206\u306fMac\u306a\u306e\u3067\u5bc4\u4ed8\u3055\u308c\u3066\u3082\u52d5\u304b\u306a\u3044\u306e\u3067\u3059\u304c\u3002\u3002\u3002\u3002\uff09\u3000<\/p>\n\n\n\n<h3 class=\"wp-block-heading\"><a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/cheminfo\">\u60c5\u5831\u5316\u5b66+\u6559\u80b2<\/a> > <a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/cheminfo\/magician\">MAGICIAN \u990a\u6210\u8b1b\u5ea7<\/a> >\u3000<a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/cheminfo\/magician\/magician-tc\">\u8b1b\u7fa9\u8cc7\u6599<\/a> > \u7b2c6b\u56de \u518d\u69cb\u7bc9\u5b66\u7fd2\u6cd5\u3092\u53d6\u308a\u5165\u308c\u305f\u30cb\u30e5\u30fc\u30e9\u30eb\u30cd\u30c3\u30c8\u30ef\u30fc\u30af\u6cd5\u3068\u30c9\u30e9\u30c3\u30b0\u30fb\u30c7\u30b6\u30a4\u30f3<\/h3>\n\n\n\n<p>Copyright pirika.com since 1999-&nbsp;<br>Mail: yamahiro<mark style=\"background-color:rgba(0, 0, 0, 0)\" class=\"has-inline-color has-bright-red-color\"><strong>X<\/strong><\/mark>pirika.com (<mark style=\"background-color:rgba(0, 0, 0, 0)\" class=\"has-inline-color has-bright-red-color\"><strong>X<\/strong><\/mark>\u3092@\u306b\u7f6e\u304d\u63db\u3048\u3066\u304f\u3060\u3055\u3044) \u30e1\u30fc\u30eb\u306e\u4ef6\u540d\u306f[<mark style=\"background-color:rgba(0, 0, 0, 0)\" class=\"has-inline-color has-bright-red-color\"><strong>pirika<\/strong><\/mark>]\u3067\u59cb\u3081\u3066\u304f\u3060\u3055\u3044\u3002<\/p>\n","protected":false},"excerpt":{"rendered":"<p>2018.9.22 \u60c5\u5831\u5316\u5b66+\u6559\u80b2 > MAGICIAN \u990a\u6210\u8b1b\u5ea7 >\u3000\u8b1b\u7fa9\u8cc7\u6599 > \u7b2c6b\u56de \u518d\u69cb\u7bc9\u5b66\u7fd2\u6cd5\u3092\u53d6\u308a\u5165\u308c\u305f\u30cb\u30e5\u30fc\u30e9\u30eb\u30cd\u30c3\u30c8\u30ef\u30fc\u30af\u6cd5\u3068\u30c9\u30e9\u30c3\u30b0\u30fb\u30c7\u30b6\u30a4\u30f3 MAGICIAN(MAterials&nbsp;Gen &hellip; <a href=\"https:\/\/www.pirika.com\/wp\/chemistry-at-pirika-com\/cheminfo\/magician\/magician-tc\/mtc6b\" class=\"more-link\"><span class=\"screen-reader-text\">&#8220;\u30cb\u30e5\u30fc\u30e9\u30eb\u30cd\u30c3\u30c8\u30ef\u30fc\u30af\u6cd5\u3092\u4f7f\u3063\u305fDrug Design-MTC6b&#8221; \u306e<\/span>\u7d9a\u304d\u3092\u8aad\u3080<\/a><\/p>\n","protected":false},"author":1,"featured_media":0,"parent":6965,"menu_order":11,"comment_status":"open","ping_status":"closed","template":"","meta":{"_locale":"ja","_original_post":"https:\/\/www.pirika.com\/wp\/?page_id=6985","footnotes":""},"class_list":["post-6985","page","type-page","status-publish","hentry","ja"],"jetpack_sharing_enabled":true,"_links":{"self":[{"href":"https:\/\/www.pirika.com\/wp\/wp-json\/wp\/v2\/pages\/6985","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.pirika.com\/wp\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/www.pirika.com\/wp\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/www.pirika.com\/wp\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/www.pirika.com\/wp\/wp-json\/wp\/v2\/comments?post=6985"}],"version-history":[{"count":4,"href":"https:\/\/www.pirika.com\/wp\/wp-json\/wp\/v2\/pages\/6985\/revisions"}],"predecessor-version":[{"id":7090,"href":"https:\/\/www.pirika.com\/wp\/wp-json\/wp\/v2\/pages\/6985\/revisions\/7090"}],"up":[{"embeddable":true,"href":"https:\/\/www.pirika.com\/wp\/wp-json\/wp\/v2\/pages\/6965"}],"wp:attachment":[{"href":"https:\/\/www.pirika.com\/wp\/wp-json\/wp\/v2\/media?parent=6985"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}