{"id":783,"date":"2019-08-06T16:00:44","date_gmt":"2019-08-06T07:00:44","guid":{"rendered":"https:\/\/www.insilico.jp\/blog\/?p=783"},"modified":"2022-02-22T14:52:08","modified_gmt":"2022-02-22T05:52:08","slug":"pharmacophore_nuclear_receptor_agonist_antagonist","status":"publish","type":"post","link":"https:\/\/www.insilico.jp\/blog\/2019\/08\/06\/pharmacophore_nuclear_receptor_agonist_antagonist\/","title":{"rendered":"\u30d5\u30a1\u30fc\u30de\u30b3\u30d5\u30a9\u30a2\u306b\u3088\u308b\u6838\u5185\u53d7\u5bb9\u4f53\u306e\u30a2\u30b4\u30cb\u30b9\u30c8\u30fb\u30a2\u30f3\u30bf\u30b4\u30cb\u30b9\u30c8\u306e\u5224\u5225"},"content":{"rendered":"\n<p>\u5b66\u751f\u30a2\u30eb\u30d0\u30a4\u30c8\u306eK\u3055\u3093\u306bLigandScout\u306e\u64cd\u4f5c\u306b\u6163\u308c\u3066\u3082\u3089\u3046\u305f\u3081\uff0c\u8ad6\u6587\u3067\u8aac\u660e\u3055\u308c\u3066\u3044\u308bLigand-based\u624b\u6cd5\u306e\u518d\u73fe\u3092\u304a\u9858\u3044\u3057\u307e\u3057\u305f\uff0e\u5c11\u3057\u82e6\u6226\u3057\u305f\u3088\u3046\u3067\u3059\u304c\uff0c\u4ee5\u4e0b\u305d\u306e\u30ec\u30dd\u30fc\u30c8\u3067\u3059\uff0e<\/p>\n\n\n\n<!--more-->\n\n\n\n<p>\u4eca\u56de\u306f\u3001LigandScout\u3092\u4f7f\u3063\u305f\u30d5\u30a1\u30fc\u30de\u30b3\u30d5\u30a9\u30a2\u30e2\u30c7\u30ea\u30f3\u30b0\u306b\u95a2\u3059\u308b\u4ee5\u4e0b\u306e\u6587\u732e\u3092\u7d39\u4ecb\u3057\u3001\u5b9f\u969b\u306b\u8ad6\u6587\u306e\u4e00\u90e8\u3092\u30c8\u30ec\u30fc\u30b9\u3057\u3066\u307f\u305f\u3044\u3068\u601d\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<p><strong>Discriminating agonist and antagonist ligands\nof the nuclear receptors using 3D-pharmacophores<\/strong><\/p>\n\n\n\n<p>Nathalie Lagarde, Solenne Delahaye,\nJean-Fran\u00e7ois Zagury and Matthieu MontesEmail authorView ORCID ID profile<\/p>\n\n\n\n<p>Journal of Cheminformatics20168:43\u3000<a href=\"https:\/\/doi.org\/10.1186\/s13321-016-0154-2\">https:\/\/doi.org\/10.1186\/s13321-016-0154-2<\/a><\/p>\n\n\n\n<p>\u00a9 The Author(s) 2016\u3000Received: 24 June 2016\u3000Accepted: 17 August\n2016\u3000Published: 6 September 2016<\/p>\n\n\n\n<p>\u8457\u8005\u3089\u306f\u3001\u6838\u5185\u53d7\u5bb9\u4f53\uff08NR\uff09\u30ea\u30ac\u30f3\u30c9\u306e\u85ac\u7406\u5b66\u7684\u306a\u7279\u5fb4\u3092\u4e88\u6e2c\u3059\u308b\u305f\u3081\u306b\u3001LigandScout\u3092\u7528\u3044\u3066\u3001\u69cb\u9020\u30d9\u30fc\u30b9\uff08SB\uff09\u30a2\u30d7\u30ed\u30fc\u30c1\u3001\u30ea\u30ac\u30f3\u30c9\u30d9\u30fc\u30b9\uff08LB\uff09\u30a2\u30d7\u30ed\u30fc\u30c1\u3001\u4e8c\u3064\u3092\u7d44\u307f\u5408\u308f\u305b\u305fSBLB\u30a2\u30d7\u30ed\u30fc\u30c1\u306b\u3088\u3063\u3066\u30d5\u30a1\u30fc\u30de\u30b3\u30d5\u30a9\u30a2\u3092\u4f5c\u6210\u3057\u3001\u305d\u308c\u305e\u308c\u306e\u30a2\u30d7\u30ed\u30fc\u30c1\u3092\u8a55\u4fa1\u3057\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<p>LB\u30a2\u30d7\u30ed\u30fc\u30c1\u3067\u306f\u3001<strong>\u56f31<\/strong>\u306b\u793a\u3059\u3088\u3046\u306a\u72ec\u81ea\u306e\u30d7\u30ed\u30c8\u30b3\u30eb\u3092\u7528\u3044\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img loading=\"lazy\" decoding=\"async\" width=\"800\" height=\"450\" src=\"https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/fig01.png\" alt=\"\" class=\"wp-image-784\" srcset=\"https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/fig01.png 800w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/fig01-300x169.png 300w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/fig01-768x432.png 768w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/fig01-600x338.png 600w\" sizes=\"auto, (max-width: 800px) 100vw, 800px\" \/><\/figure>\n\n\n\n<p><a>\u56f3 <\/a>1\u3000\u30ea\u30ac\u30f3\u30c9\u30d9\u30fc\u30b9\u30a2\u30d7\u30ed\u30fc\u30c1\u306e\u30d7\u30ed\u30c8\u30b3\u30eb<\/p>\n\n\n\n<p>\u672c\u8a18\u4e8b\u3067\u306f\u3001AR_agonist\u3092\u4f8b\u3068\u3057\u3066\u3001<strong>\u56f3\n<\/strong><strong>1<\/strong>\u306e\u30d7\u30ed\u30c8\u30b3\u30eb\u3092\u518d\u73fe\u3057\u3066\u307f\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u306a\u304a\u3001\u4f7f\u7528\u3059\u308b\u30c7\u30fc\u30bf\u30d9\u30fc\u30b9\u3067\u3042\u308b\u300cNRLiSt BDB\u300d\u306f\u3001<a href=\"http:\/\/nrlist.drugdesign.fr\">http:\/\/nrlist.drugdesign.fr<\/a>\u304b\u3089\u30c0\u30a6\u30f3\u30ed\u30fc\u30c9\u3067\u304d\u307e\u3059\u3002\u307e\u305f\u3001\u672c\u6587\u732e\u3067\u7528\u3044\u3089\u308c\u3066\u3044\u308bLigandScout\u306e\u30d0\u30fc\u30b8\u30e7\u30f34.0\u3067\u3059\u304c\u3001\u672c\u8a18\u4e8b\u3067\u306f\u30d0\u30fc\u30b8\u30e7\u30f34.4\u3092\u7528\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<ul class=\"wp-block-list\"><li><strong>\u30af\u30e9\u30b9\u30bf\u30fc\u306e\u4f5c\u6210<\/strong><\/li><\/ul>\n\n\n\n<p>\u300cLigand-Based\u300d\u30d3\u30e5\u30fc\u3067\u300cAR_agonist_ligand.ldb\u300d\uff0827NRs\uff1eAR\uff1eAR_ agonist\uff1eligands\uff09\u3092\u958b\u304d\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u300cGenerate Conformations for Ligand-Set\u300d\u3092\u30af\u30ea\u30c3\u30af\u3057\u3001\u4e0b\u56f3\u306e\u3088\u3046\u306b\u8a2d\u5b9a\u3057\u307e\u3059\u3002\u305f\u3060\u3057\u3001\u8457\u8005\u3089\u306f\u300cOmega-fast\u300d\u3092\u7528\u3044\u3066\u3044\u307e\u3059\u304c\u3001\u4eca\u56de\u306f\u300ciCon-fast\u300d\u3092\u5229\u7528\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img loading=\"lazy\" decoding=\"async\" width=\"317\" height=\"519\" src=\"https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img01.png\" alt=\"\" class=\"wp-image-785\" srcset=\"https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img01.png 317w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img01-183x300.png 183w\" sizes=\"auto, (max-width: 317px) 100vw, 317px\" \/><\/figure>\n\n\n\n<p>\u6b21\u306b\u3001\u300cCluster Ligand-Set\u300d\u3092\u30af\u30ea\u30c3\u30af\u3057\u3001\u4e0b\u56f3\u306e\u3088\u3046\u306a\u6761\u4ef6\u3067\u30af\u30e9\u30b9\u30bf\u30ea\u30f3\u30b0\u3092\u884c\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img loading=\"lazy\" decoding=\"async\" width=\"461\" height=\"310\" src=\"https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img02.png\" alt=\"\" class=\"wp-image-786\" srcset=\"https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img02.png 461w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img02-300x202.png 300w\" sizes=\"auto, (max-width: 461px) 100vw, 461px\" \/><\/figure>\n\n\n\n<p>\u30af\u30e9\u30b9\u30bf\u30ea\u30f3\u30b0\u7d42\u4e86\u5f8c\u3001\u5404\u69cb\u9020\u306e\u300cType\u300d\u306f\u300cTraining\u300d\u3068\u306a\u3063\u3066\u3044\u307e\u3059\u306e\u3067\u3001\u300cSet all to Ignored\u300d\u3092\u30af\u30ea\u30c3\u30af\u3057\u3001\u5168\u3066\u300cIgnored\u300d\u306b\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u4e0b\u56f3\u306e\u3088\u3046\u306b1\u3064\u306e\u69cb\u9020\u3092\u9078\u629e\u3057\u305f\u72b6\u614b\u3067\u3001\u300cSet selected Cluster IDs to Training\u300d\u3092\u30af\u30ea\u30c3\u30af\u3059\u308b\u3068\u3001\u9078\u629e\u3057\u305f\u69cb\u9020\u3068\u540c\u3058\u30af\u30e9\u30b9\u30bf\u30fcID\u3092\u6301\u3064\u69cb\u9020\u306e\u300cType\u300d\u304c\u5168\u3066\u300cTraining\u300d\u306b\u306a\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img loading=\"lazy\" decoding=\"async\" width=\"947\" height=\"293\" src=\"https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img03-1.png\" alt=\"\" class=\"wp-image-789\" srcset=\"https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img03-1.png 947w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img03-1-300x93.png 300w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img03-1-768x238.png 768w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img03-1-600x186.png 600w\" sizes=\"auto, (max-width: 947px) 100vw, 947px\" \/><\/figure>\n\n\n\n<p>\u300cCreate Pharmadophore\u300d\u3092\u30af\u30ea\u30c3\u30af\u3057\u3001\u30d5\u30a1\u30fc\u30de\u30b3\u30d5\u30a9\u30a2\u3092\u4f5c\u6210\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img loading=\"lazy\" decoding=\"async\" width=\"559\" height=\"491\" src=\"https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img04-1.png\" alt=\"\" class=\"wp-image-790\" srcset=\"https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img04-1.png 559w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img04-1-300x264.png 300w\" sizes=\"auto, (max-width: 559px) 100vw, 559px\" \/><\/figure>\n\n\n\n<p>\u4f5c\u6210\u3055\u308c\u305f\u30d5\u30a1\u30fc\u30de\u30b3\u30d5\u30a9\u30a2\u3092\u300cAlignment\u300d\u30d3\u30e5\u30fc\u306b\u30b3\u30d4\u30fc\u3057\u3066\u3001\u4fdd\u5b58\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<ul class=\"wp-block-list\"><li><strong>\u30b9\u30af\u30ea\u30fc\u30cb\u30f3\u30b0\u306e\u6e96\u5099<\/strong><\/li><\/ul>\n\n\n\n<p>NRLiSt BDB\u306bSMILES\u5f62\u5f0f\u3067\u793a\u3055\u308c\u305f\u300cAR_agonist.smi\u300d\uff0827NRs\uff1eAR\uff1eAR_ agonist\uff1eligands\uff09\u3068\u300cAR_agonist_decoys.smi\u300d\uff0827NRs\uff1eAR\uff1eAR_ agonist\uff1edecoys\uff09\u3092.ldb\u5f62\u5f0f\u306b\u5909\u63db\u3057\u307e\u3059\u3002\u4eca\u56de\u306f\u300cLigand-Based\u300d\u30d3\u30e5\u30fc\u3067\u300ciCon-fast\u300d\u3092\u7528\u3044\u3066\u884c\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u300cScreening\u300d\u30d3\u30e5\u30fc\u306e\u300cScreening Databases\u300d\u306b\u300cAR_agonist.ldb\u300d\u3068\u300cAR_agonist_decoys.ldb\u300d\u3092\u30ed\u30fc\u30c9\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u30b9\u30af\u30ea\u30fc\u30f3\u6bce\u6642\u306b\u3001\u4e0b\u56f3\u306e\u3088\u3046\u306b\u300cAR_agonist.ldb\u300d\u304c\u7dd1\u3001\u300cAR_agonist_decoys.ldb\u300d\u304c\u8d64\u306b\u306a\u3063\u3066\u3044\u308b\u3053\u3068\u3092\u78ba\u8a8d\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img loading=\"lazy\" decoding=\"async\" width=\"381\" height=\"88\" src=\"https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img05.png\" alt=\"\" class=\"wp-image-791\" srcset=\"https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img05.png 381w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img05-300x69.png 300w\" sizes=\"auto, (max-width: 381px) 100vw, 381px\" \/><\/figure>\n\n\n\n<ul class=\"wp-block-list\"><li><strong>Screening1<\/strong><\/li><\/ul>\n\n\n\n<p>\u300cFile\uff1eOpen\u300d\u304b\u3089\u2460\u3067\u4f5c\u6210\u3057\u305f\u30d5\u30a1\u30fc\u30de\u30b3\u30d5\u30a9\u30a2\u3092\u958b\u304d\u307e\u3059\u3002<\/p>\n\n\n\n<p>LigandScout\u306e\u30c7\u30d5\u30a9\u30eb\u30c8\u8a2d\u5b9a\uff08the Max. number of\nomitted features set\uff1d0\uff09\u3067\u30b9\u30af\u30ea\u30fc\u30cb\u30f3\u30b0\u3092\u884c\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img loading=\"lazy\" decoding=\"async\" width=\"297\" height=\"308\" src=\"https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img06.png\" alt=\"\" class=\"wp-image-792\" srcset=\"https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img06.png 297w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img06-289x300.png 289w\" sizes=\"auto, (max-width: 297px) 100vw, 297px\" \/><\/figure>\n\n\n\n<p>\u8a08\u7b97\u306e\u7d50\u679c\u3001\u4e0b\u56f3\u306e\u3088\u3046\u306b2\u500b\u306e\u300cactive\u300d\u304c\u30d2\u30c3\u30c8\u3057\u3066\u3044\u307e\u3059\u3002\u5168\u3066\u300cactive\u300d\u306a\u306e\u3067\u3001\u64cd\u4f5c\u306f\u300cScreening2\u300d\u3078\u9032\u307f\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"33\" src=\"https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img07-1024x33.png\" alt=\"\" class=\"wp-image-793\" srcset=\"https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img07-1024x33.png 1024w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img07-300x10.png 300w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img07-768x25.png 768w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img07-600x19.png 600w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img07.png 1212w\" sizes=\"auto, (max-width: 1024px) 100vw, 1024px\" \/><\/figure>\n\n\n\n<ul class=\"wp-block-list\"><li><strong>Screening2<\/strong><\/li><\/ul>\n\n\n\n<p>\u300cthe Max.\nnumber of omitted features set\uff1d1\u300d\u306b\u3057\u3066\u518d\u5ea6\u30b9\u30af\u30ea\u30fc\u30cb\u30f3\u30b0\u3092\u884c\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img loading=\"lazy\" decoding=\"async\" width=\"285\" height=\"286\" src=\"https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img08.png\" alt=\"\" class=\"wp-image-794\" srcset=\"https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img08.png 285w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img08-150x150.png 150w\" sizes=\"auto, (max-width: 285px) 100vw, 285px\" \/><\/figure>\n\n\n\n<p>\u300cactive\u300d\u3068\u300cdecoy\u300d\u304c\u4e21\u65b9\u51fa\u3066\u304d\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"554\" src=\"https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img09-1024x554.png\" alt=\"\" class=\"wp-image-795\" srcset=\"https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img09-1024x554.png 1024w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img09-300x162.png 300w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img09-768x415.png 768w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img09-600x325.png 600w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img09.png 1098w\" sizes=\"auto, (max-width: 1024px) 100vw, 1024px\" \/><\/figure>\n\n\n\n<ul class=\"wp-block-list\"><li><strong>Screening3<\/strong><\/li><\/ul>\n\n\n\n<p>\u300cMatiching Features\u300d\u3092\u898b\u3066\u3001\u7121\u8996\u3057\u3066\u826f\u3044\u3068\u8003\u3048\u3089\u308c\u308b\u7279\u5fb4\u3092\u9078\u629e\u3057\u3001\u300cPharmacophore\uff1eMark Features as Disabled\u300d\u3092\u30af\u30ea\u30c3\u30af\u3057\u307e\u3059\u3002\uff08\u4e0b\u56f3\u306e\u3088\u3046\u306b\u9078\u629e\u3057\u305f\u90e8\u5206\u304c\u9752\u304f\u306a\u308a\u307e\u3059\u3002\uff09\u9069\u5b9c\u3001\u6392\u9664\u4f53\u7a4d\u3092\u52a0\u3048\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img loading=\"lazy\" decoding=\"async\" width=\"939\" height=\"749\" src=\"https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img10.png\" alt=\"\" class=\"wp-image-796\" srcset=\"https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img10.png 939w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img10-300x239.png 300w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img10-768x613.png 768w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img10-600x479.png 600w\" sizes=\"auto, (max-width: 939px) 100vw, 939px\" \/><\/figure>\n\n\n\n<p>\u300cthe Max.\nnumber of omitted features set\u300d\u3092\u300c0\u300d\u306b\u623b\u3057\u3066\u30b9\u30af\u30ea\u30fc\u30cb\u30f3\u30b0\u3092\u884c\u3044\u307e\u3059\u3002\u4e0a\u624b\u304f\u7121\u8996\u3057\u3066\u826f\u3044\u3068\u8003\u3048\u3089\u308c\u308b\u7279\u5fb4\u3092\u6307\u5b9a\u3059\u308b\u3068\u3001\u300cactive\u300d\u306e\u307f\u304c\u30d2\u30c3\u30c8\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"94\" src=\"https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img11-1024x94.png\" alt=\"\" class=\"wp-image-797\" srcset=\"https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img11-1024x94.png 1024w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img11-300x28.png 300w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img11-768x71.png 768w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img11-600x55.png 600w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img11.png 1193w\" sizes=\"auto, (max-width: 1024px) 100vw, 1024px\" \/><\/figure>\n\n\n\n<ul class=\"wp-block-list\"><li><strong>Screening4<\/strong><\/li><\/ul>\n\n\n\n<p>3\u3064\u306e\u30d5\u30a1\u30fc\u30de\u30b3\u30d5\u30a9\u30a2\u306e\u7279\u5fb4\u306b\u7d5e\u308a\u8fbc\u3080\u304b\u3001\u91cd\u8981\u3067\u306f\u306a\u3044\u7279\u5fb4\u304c\u5f97\u3089\u308c\u306a\u304f\u306a\u308b\u307e\u3067\u3001\u30b9\u30af\u30ea\u30fc\u30cb\u30f3\u30b0\u3092\u7e70\u308a\u8fd4\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"98\" src=\"https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img12-1024x98.png\" alt=\"\" class=\"wp-image-798\" srcset=\"https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img12-1024x98.png 1024w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img12-300x29.png 300w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img12-768x73.png 768w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img12-600x57.png 600w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img12.png 1259w\" sizes=\"auto, (max-width: 1024px) 100vw, 1024px\" \/><\/figure>\n\n\n\n<p>\u6700\u7d42\u7684\u306a\u30d5\u30a1\u30fc\u30de\u30b3\u30d5\u30a9\u30a2\u30e2\u30c7\u30eb\u3092\u4fdd\u5b58\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<ul class=\"wp-block-list\"><li><strong>\u6700\u7d42\u7684\u306a\u30d2\u30c3\u30c8\u6570\u306e\u7b97\u51fa<\/strong><\/li><\/ul>\n\n\n\n<p>\u5404\u3005\u306e\u30af\u30e9\u30b9\u30bf\u30fcID\u306b\u3064\u3044\u3066\u4f5c\u6210\u3057\u305f\u30d5\u30a1\u30fc\u30de\u30b3\u30d5\u30a9\u30a2\u3092\u5168\u3066\u300cScreening\u300d\u30d3\u30e5\u30fc\u306b\u8868\u793a\u3057\u3001\u307e\u3068\u3081\u3066\u30b9\u30af\u30ea\u30fc\u30cb\u30f3\u30b0\u3092\u884c\u3044\u307e\u3059\u3002\u300cthe Max.\nnumber of omitted features set\u300d\u304c\u300c0\u300d\u3067\u3042\u308b\u3053\u3068\u3001\u300cboolean expression\u300d\u304c\u300cor\u300d\u3067\u3042\u308b\u3053\u3068\u3092\u78ba\u8a8d\u3057\u3066\u304f\u3060\u3055\u3044\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img loading=\"lazy\" decoding=\"async\" width=\"376\" height=\"458\" src=\"https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img13.png\" alt=\"\" class=\"wp-image-799\" srcset=\"https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img13.png 376w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img13-246x300.png 246w\" sizes=\"auto, (max-width: 376px) 100vw, 376px\" \/><\/figure>\n\n\n\n<p>\u4eca\u56de\u306e\u8a08\u7b97\u3067\u306f\u3001\u300cdecoy\u300d\u306f1\u500b\u3082\u30d2\u30c3\u30c8\u305b\u305a\u3001\u300cactive\u300d\u304c109\u500b\u5f97\u3089\u308c\u307e\u3057\u305f\u3002\u8ad6\u6587\u306e\u7d50\u679c\u306b\u3088\u308c\u3070\u300cactive\u300d\u304c150\u500b\u307b\u3069\u51fa\u308b\u306f\u305a\u3067\u3059\u304c\u3001\u30af\u30e9\u30b9\u30bf\u30ea\u30f3\u30b0\u3084\u7121\u8996\u3067\u304d\u308b\u3068\u3059\u308b\u7279\u5fb4\u3068\u6392\u9664\u4f53\u7a4d\u304c\u4e0a\u624b\u304f\u7279\u5b9a\u3067\u304d\u3066\u3044\u306a\u3044\u305f\u3081\u3060\u3068\u8003\u3048\u3089\u308c\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"547\" src=\"https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img14-1024x547.png\" alt=\"\" class=\"wp-image-800\" srcset=\"https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img14-1024x547.png 1024w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img14-300x160.png 300w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img14-768x410.png 768w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img14-600x321.png 600w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/img14.png 1213w\" sizes=\"auto, (max-width: 1024px) 100vw, 1024px\" \/><\/figure>\n\n\n\n<p><br><\/p>\n\n\n\n<p>\u4ee5\u4e0a\uff0cK\u3055\u3093\u306e\u30ec\u30dd\u30fc\u30c8\u3067\u3057\u305f\uff0e\u3053\u308c\u306bStructure-based\u3067\u69cb\u7bc9\u3057\u305fPharmacophore\u30e2\u30c7\u30eb\u3092\u52a0\u3048\u308b\u3068\u30b9\u30af\u30ea\u30fc\u30cb\u30f3\u30b0\u7cbe\u5ea6\u306f\u3088\u308a\u826f\u304f\u306a\u308b\u306e\u3067\u306f\u3068\u601d\u3044\u307e\u3059\uff0e\u306a\u304a\uff0c\u3053\u306eLigand-based\u306e\u30d7\u30ed\u30c8\u30b3\u30eb\u306f\uff0c\u6b21\u56f3\u306e\u3088\u3046\u306bKnime extension\u3092\u5229\u7528\u3059\u308b\u4e8b\u3067\u3042\u308b\u7a0b\u5ea6\u306e\u81ea\u52d5\u5316\u304c\u53ef\u80fd\u3067\u3059\uff0e<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"692\" src=\"https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/image-knime-1024x692.png\" alt=\"\" class=\"wp-image-803\" srcset=\"https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/image-knime-1024x692.png 1024w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/image-knime-300x203.png 300w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/image-knime-768x519.png 768w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/image-knime-600x406.png 600w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/08\/image-knime.png 1538w\" sizes=\"auto, (max-width: 1024px) 100vw, 1024px\" \/><\/figure>\n\n\n\n<p>\u30d7\u30ed\u30b0\u30e9\u30df\u30f3\u30b0\u306e\u77e5\u8b58\u304c\u306a\u304f\u3066\u3082\uff0c\u30ce\u30fc\u30c9\u3092\u63a5\u7d9a\u3057\u3066\u3044\u304f\u3053\u3068\u3067\u7e70\u308a\u8fd4\u3057\u884c\u3046\u51e6\u7406\u3092\u7c21\u7565\u5316\u3059\u308b\u3053\u3068\u304c\u51fa\u6765\u307e\u3059\uff0eK\u3055\u3093\u306b\u306f\uff0c\u305d\u306e\u3046\u3061Knime\u306b\u3064\u3044\u3066\u3082\u5c11\u3057\u52c9\u5f37\u3057\u3066\u3082\u3089\u304a\u3046\u3068\u8003\u3048\u3066\u3044\u307e\u3059\uff0e<\/p>\n","protected":false},"excerpt":{"rendered":"<p>\u5b66\u751f\u30a2\u30eb\u30d0\u30a4\u30c8\u306eK\u3055\u3093\u306bLigandScout\u306e\u64cd\u4f5c\u306b\u6163\u308c\u3066\u3082\u3089\u3046\u305f\u3081\uff0c\u8ad6\u6587\u3067\u8aac\u660e\u3055\u308c\u3066\u3044\u308bLigand-based\u624b\u6cd5\u306e\u518d\u73fe\u3092\u304a\u9858\u3044\u3057\u307e\u3057\u305f\uff0e\u5c11\u3057\u82e6\u6226\u3057\u305f\u3088\u3046\u3067\u3059\u304c\uff0c\u4ee5\u4e0b\u305d\u306e\u30ec\u30dd\u30fc\u30c8\u3067\u3059\uff0e<\/p>\n","protected":false},"author":4,"featured_media":0,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[10],"tags":[60],"class_list":["post-783","post","type-post","status-publish","format-standard","hentry","category-ligandscout","tag-pharmacophore"],"yoast_head":"<!-- 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