{"id":2326,"date":"2022-12-11T23:26:32","date_gmt":"2022-12-11T14:26:32","guid":{"rendered":"https:\/\/www.insilico.jp\/blog\/?p=2326"},"modified":"2023-01-05T14:42:25","modified_gmt":"2023-01-05T05:42:25","slug":"deepcubist","status":"publish","type":"post","link":"https:\/\/www.insilico.jp\/blog\/2022\/12\/11\/deepcubist\/","title":{"rendered":"DeepCubist\u306b\u3088\u308b\u74b0\u72b6\u30da\u30d7\u30c1\u30c9\u306e\u4f4e\u5206\u5b50\u5316"},"content":{"rendered":"\n<p><a href=\"https:\/\/www.insilico.jp\/blog\/2022\/12\/05\/pep\/\">\u524d\u56de<\/a>\u3001Deep Quartet\u3092\u7528\u3044\u3066\u74b0\u72b6\u30da\u30d7\u30c1\u30c9\u306e\u4f4e\u5206\u5b50\u5316\u3092\u884c\u3044\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<p>\u672c\u7a3f\u3067\u306f\u3001\u7c60\u578b\u9aa8\u683c\u3092\u751f\u6210\u3059\u308b<a href=\"https:\/\/doi.org\/10.1007\/s10822-022-00493-y\">DeepCubist<\/a>(\u6587\u732e\uff11)\u3092\u7528\u3044\u3066\u74b0\u72b6\u30da\u30d7\u30c1\u30c9\u306e\u4f4e\u5206\u5b50\u5316\u3092\u884c\u3063\u3066\u307f\u305f\u3044\u3068\u601d\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u6587\u732e\uff11\uff1aUmedera K, Yoshimori A, Chen H, Kouji K, Nakamura N, Bajorath J. DeepCubist: Molecular Generator for Designing Peptidomimetics based on Complex three-dimensional scaffolds. J Comput Aided Mol Des 2022 Dec 3. doi: 10.1007\/s10822-022-00493-y.<\/p>\n\n\n\n<p>DeepCubist\u3067\u306f\u3001\u307e\u305a\u306f\u3001\u70ad\u7d20\u304b\u3089\u306a\u308b\u7c60\u578b\u9aa8\u683c\u3092\u7cfb\u7d71\u7684\u306b\u767a\u751f\u3055\u307e\u3059\u3002\u6b21\u306b\u3001\u7c60\u578b\u9aa8\u683c\u306e\u5074\u9396\u306e\u51fa\u308b\u4f4d\u7f6e\u3068\u3001\u6a19\u7684\u30da\u30d7\u30c1\u30c9\u306eCa-Cb\u70ad\u7d20\u3092\u91cd\u306d\u5408\u308f\u305b\u3001\u3082\u3063\u3068\u3082\u91cd\u306a\u308a\u306e\u3088\u3044\u9aa8\u683c\u3092\u9078\u629e\u3057\u307e\u3059(Stage 1)\u3002Stage 1\u3067\u9078\u629e\u3055\u308c\u305f\u7c60\u578b\u9aa8\u683c\u306f\u3001Transformer\u3092\u7528\u3044\u3066\u30d8\u30c6\u30ed\u539f\u5b50\u304c\u5c0e\u5165\u3055\u308c\u307e\u3059(Stage 2)\u3002<\/p>\n\n\n\n<p>\u753b\u50cf\u51e6\u7406\u306e\u5206\u91ce\u3067\u306f\u3001AI\u6280\u8853\u3092\u7528\u3044\u3066\u767d\u9ed2\u5199\u771f\u304b\u3089\u30ab\u30e9\u30fc\u5199\u771f\u3078\u306e\u5909\u63db\u304c\u884c\u308f\u308c\u3066\u3044\u307e\u3059\u3002Deep Cubist\u306f\u3001\u3053\u306e\u5909\u63db\u6280\u8853\u306b\u30a4\u30f3\u30b9\u30d1\u30a4\u30a2\u3055\u308c\u3001\u70ad\u7d20\u304b\u3089\u306a\u308b\u7c60\u578b\u9aa8\u683c\u3092\u767d\u9ed2\u5199\u771f\u3001\u30d8\u30c6\u30ed\u539f\u5b50\u306e\u5c0e\u5165\u3055\u308c\u305f\u7c60\u578b\u9aa8\u683c\u3092\u30ab\u30e9\u30fc\u5199\u771f\u306b\u5bfe\u5fdc\u3059\u308b\u3068\u60f3\u5b9a\u3057\u3066\u3001\u958b\u767a\u304c\u884c\u308f\u308c\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image size-large\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"738\" src=\"https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2022\/12\/Fig01-2-1024x738.png\" alt=\"\" class=\"wp-image-2329\" srcset=\"https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2022\/12\/Fig01-2-1024x738.png 1024w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2022\/12\/Fig01-2-300x216.png 300w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2022\/12\/Fig01-2-768x554.png 768w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2022\/12\/Fig01-2-850x613.png 850w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2022\/12\/Fig01-2.png 1082w\" sizes=\"auto, (max-width: 1024px) 100vw, 1024px\" \/><figcaption>\u56f3\uff11\u3000DeepCubist\u306e\u6982\u8981\uff08\u51fa\u5178\uff1a<a href=\"https:\/\/doi.org\/10.1007\/s10822-022-00493-y\">\u6587\u732e\uff11<\/a>(<a href=\"http:\/\/creativecommons.org\/licenses\/by\/4.0\/\">Licensed under CC BY 4.0<\/a>)\uff09<\/figcaption><\/figure>\n\n\n\n<p>NNMT\u306e\u74b0\u72b6\u30da\u30d7\u30c1\u30c9\u3092\u6a19\u7684\u30da\u30d7\u30c1\u30c9\u3068\u3057\u3066\u3001DeepCubist\u3092\u7528\u3044\u3066\u30d8\u30c6\u30ed\u539f\u5b50\u306e\u5c0e\u5165\u3055\u308c\u305f\u7c60\u578b\u9aa8\u683c\u3092\u751f\u6210\u3057\u307e\u3057\u305f\u3002\u3053\u306e\u7c60\u578b\u9aa8\u683c\u306b\u74b0\u72b6\u30da\u30d7\u30c1\u30c9\u306e\u5074\u9396\u3092\u4ed8\u52a0\u3057\u305f\u5316\u5408\u7269\uff08\u5316\u5408\u7269 DC-01\uff09\u3068\u74b0\u72b6\u30da\u30d7\u30c1\u30c9\u306e\u91cd\u306d\u5408\u308f\u305b\u3092\u56f3\uff12\u306b\u793a\u3057\u307e\u3059\u3002\u7d50\u6676\u69cb\u9020\u306f\u3001PDB(ID:<a href=\"https:\/\/www.rcsb.org\/structure\/7WMC\">7WMC<\/a>)\u3092\u5229\u7528\u3057\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"599\" height=\"588\" src=\"https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2022\/12\/Fig02B.png\" alt=\"\" class=\"wp-image-2341\" srcset=\"https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2022\/12\/Fig02B.png 599w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2022\/12\/Fig02B-300x294.png 300w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2022\/12\/Fig02B-45x45.png 45w\" sizes=\"auto, (max-width: 599px) 100vw, 599px\" \/><figcaption>\u56f3\uff12\u3000\u74b0\u72b6\u30da\u30d7\u30c1\u30c9\u3068\u5316\u5408\u7269 DC-01\u306e\u91cd\u306d\u5408\u308f\u305b<\/figcaption><\/figure>\n\n\n\n<p>\u5316\u5408\u7269 DC-01\u306f\u3001\u74b0\u72b6\u30da\u30d7\u30c1\u30c9\u306e\u4e3b\u9396\u306e\u30ab\u30eb\u30dc\u30cb\u30eb\u3068\u306f\u5408\u3063\u3066\u307e\u305b\u3093\u304c\u3001\uff13\u3064\u306e\u5074\u9396\u69cb\u9020(Arg3, HxG5, 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