{"id":2281,"date":"2022-12-11T14:00:50","date_gmt":"2022-12-11T05:00:50","guid":{"rendered":"https:\/\/www.insilico.jp\/blog\/?p=2281"},"modified":"2023-01-05T14:48:03","modified_gmt":"2023-01-05T05:48:03","slug":"admet","status":"publish","type":"post","link":"https:\/\/www.insilico.jp\/blog\/2022\/12\/11\/admet\/","title":{"rendered":"Deep Quartet\u306b\u3088\u308b\u74b0\u72b6\u30da\u30d7\u30c1\u30c9\u306e\u4f4e\u5206\u5b50\u5316 (2)"},"content":{"rendered":"\n<p><a href=\"https:\/\/www.insilico.jp\/blog\/2022\/12\/05\/pep\/\">\u524d\u56de<\/a>\u3001\u8ad6\u6587\u306e\u30d5\u30a1\u30fc\u30de\u30b3\u30d5\u30a9\u30a2\u3092\u53c2\u8003\u306b\u74b0\u72b6\u30da\u30d7\u30c1\u30c9\u306e\u4f4e\u5206\u5b50\u5316\u3092Deep Quartet (DQ)\u3092\u7528\u3044\u3066\u884c\u3044\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<p>\u5316\u5408\u7269\uff21(\u56f31)\u306f\u3001DQ\u3088\u308a\u751f\u6210\u3055\u308c\u305f\u5316\u5b66\u69cb\u9020\u306e\uff11\u3064\u3067\u3059\u304c\u3001\u74b0\u72b6\u30da\u30d7\u30c1\u30c9\u304b\u3089\u5f97\u3089\u308c\u305f\u30d5\u30a1\u30fc\u30de\u30b3\u30d5\u30a9\u30a2\u3092\u307b\u307c\u5b8c\u74a7\u306b\u6e80\u305f\u3057\u307e\u3059\u3002\u4e00\u65b9\u3067\u3001\u8907\u6570\u306e\u30e1\u30c9\u30b1\u30e0\u306e\u65b9\u3005\u304b\u3089\u3001\u30c9\u30e9\u30c3\u30b0\u30e9\u30a4\u30af\u3068\u3044\u3046\u8996\u70b9\u3067\u306f\u3001\u591a\u304f\u306e\u8ab2\u984c\u304c\u3042\u308b\u3068\u6307\u6458\u3092\u53d7\u3051\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"482\" height=\"374\" src=\"https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2022\/12\/Fig01-1.png\" alt=\"\" class=\"wp-image-2284\" srcset=\"https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2022\/12\/Fig01-1.png 482w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2022\/12\/Fig01-1-300x233.png 300w\" sizes=\"auto, (max-width: 482px) 100vw, 482px\" \/><figcaption>\u56f3\uff11 \u5316\u5408\u7269A\u306e\u69cb\u9020\u5f0f<\/figcaption><\/figure>\n\n\n\n<p>\u5171\u901a\u3057\u3066\u6307\u6458\u3055\u308c\u305f\u8ab2\u984c\u3068\u3057\u3066\u306f\u3001R1\u306e\u30ab\u30eb\u30dc\u30f3\u9178\u3068R3\u306e\u6c34\u9178\u57fa\u306e\u5b58\u5728\u3067\u3057\u305f\u3002ADMET\u306e\u9762\u3067\u306e\u61f8\u5ff5\u304c\u3042\u308b\u3068\u306e\u3053\u3068\u3067\u3059\u3002<\/p>\n\n\n\n<p>\u305d\u3053\u3067\u3001<a href=\"http:\/\/www.swissadme.ch\/\">SwissADME<\/a>\u3092\u7528\u3044\u3066\u5316\u5408\u7269A\u306eADME\u30d7\u30ed\u30d1\u30c6\u30a3\u306e\u4e88\u6e2c\u3092\u884c\u3063\u3066\u307f\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<p>SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules. Sci. Rep. (2017) 7:42717.<\/p>\n\n\n\n<p><strong><span style=\"color:#0693e3\" class=\"tadv-color\">Physicochemical Properties<\/span><\/strong><\/p>\n\n\n\n<ul class=\"wp-block-list\"><li>Molecule \u3000 \u5316\u5408\u7269A<\/li><li>Formula \u3000 C20H15BrClF2NO5S<\/li><li>MW \u3000 534.76<\/li><li>#Heavy atoms \u3000 31<\/li><li>#Aromatic heavy atoms \u3000 12<\/li><li>Fraction Csp3 \u3000 0.2<\/li><li>#Rotatable bonds \u3000 7<\/li><li>#H-bond acceptors \u3000 7<\/li><li>#H-bond donors \u3000 2<\/li><li>MR \u3000 120.64<\/li><li>TPSA \u3000 112.37<\/li><\/ul>\n\n\n\n<p>\u7269\u7406\u5316\u5b66\u7684\u6027\u8cea\u3067\u3059\u304c\u3001MW\u3068TPSA\u304c\u3084\u3084\u5927\u304d\u3044\u611f\u3058\u3067\u3059\u3002<\/p>\n\n\n\n<p><strong><span style=\"color:#0693e3\" class=\"tadv-color\">Lipophilicity<\/span><\/strong><\/p>\n\n\n\n<ul class=\"wp-block-list\"><li>iLOGP \u3000 2.89<\/li><li>XLOGP3 \u3000 5.31<\/li><li>WLOGP \u3000 5.53<\/li><li>MLOGP \u3000 3.18<\/li><li>Silicos-IT Log P \u3000 4.62<\/li><li>Consensus Log P \u3000 4.31<\/li><\/ul>\n\n\n\n<p>\u8102\u6eb6\u6027\u3082\u3084\u3084\u9ad8\u3081\u3067\u3059\u3002<\/p>\n\n\n\n<p><span style=\"color:#0693e3\" class=\"tadv-color\"><strong>Water Solubility<\/strong><\/span><\/p>\n\n\n\n<ul class=\"wp-block-list\"><li>ESOL Log S \u3000 -6.33<\/li><li>ESOL Class \u3000 <strong><span style=\"color:#ff6900\" class=\"tadv-color\">Poorly soluble<\/span><\/strong><\/li><li>Ali Log S \u3000 -7.42<\/li><li>Ali Class \u3000 <strong><span style=\"color:#ff6900\" class=\"tadv-color\">Poorly soluble<\/span><\/strong><\/li><li>Silicos-IT LogSw \u3000 -6.08<\/li><li>Silicos-IT class \u3000 <strong><span style=\"color:#ff6900\" class=\"tadv-color\">Poorly soluble<\/span><\/strong><\/li><\/ul>\n\n\n\n<p>\u6c34\u6eb6\u6027\u3067\u3059\u304c\u3001\u660e\u3089\u304b\u306b\u6c34\u306b\u6eb6\u3051\u306b\u304f\u3044\u3088\u3046\u3067\u3059\u3002<\/p>\n\n\n\n<p><strong><span style=\"color:#0693e3\" class=\"tadv-color\">Pharmacokinetics<\/span><\/strong><\/p>\n\n\n\n<ul class=\"wp-block-list\"><li>GI absorption \u3000 <strong><span style=\"color:#ff6900\" class=\"tadv-color\">Low<\/span><\/strong><\/li><li>BBB permeant \u3000 No<\/li><li>Pgp substrate \u3000 <strong><span style=\"color:#00d084\" class=\"tadv-color\">No<\/span><\/strong><\/li><li>CYP1A2 inhibitor \u3000 <strong><span style=\"color:#ff6900\" class=\"tadv-color\">Yes<\/span><\/strong><\/li><li>CYP2C19 inhibitor \u3000 <strong><span style=\"color:#ff6900\" class=\"tadv-color\">Yes<\/span><\/strong><\/li><li>CYP2C9 inhibitor \u3000 <strong><span style=\"color:#ff6900\" class=\"tadv-color\">Yes<\/span><\/strong><\/li><li>CYP2D6 inhibitor \u3000 <strong><span style=\"color:#00d084\" class=\"tadv-color\">No<\/span><\/strong><\/li><li>CYP3A4 inhibitor \u3000 <strong><span style=\"color:#ff6900\" class=\"tadv-color\">Yes<\/span><\/strong><\/li><li>log Kp (cm\/s) \u3000 -5.79<\/li><\/ul>\n\n\n\n<p>\u85ac\u7269\u52d5\u614b\u3067\u3059\u304c\u3001\u6d88\u5316\u7ba1\u5438\u53ce\u306f\u4f4e\u304f\u3001CYP\u963b\u5bb3\u3082\u591a\u304f\u3042\u308a\u3001\u3044\u3044\u3068\u3053\u308d\u306a\u3057\u3067\u3059\u3002<\/p>\n\n\n\n<p><strong><span style=\"color:#0693e3\" class=\"tadv-color\">Druglikeness<\/span><\/strong><\/p>\n\n\n\n<ul class=\"wp-block-list\"><li>Lipinski #violations \u3000<strong> <span style=\"color:#00d084\" class=\"tadv-color\">Yes<\/span>; <span style=\"color:#ff6900\" class=\"tadv-color\">1 violation: MW&gt;500<\/span><\/strong><\/li><li>Ghose #violations \u3000<strong> <span style=\"color:#ff6900\" class=\"tadv-color\">No; 1 violation: MW&gt;480<\/span><\/strong><\/li><li>Veber #violations \u3000 <strong><span style=\"color:#00d084\" class=\"tadv-color\">Yes<\/span><\/strong><\/li><li>Egan #violations \u3000 <span style=\"color:#00d084\" class=\"tadv-color\"><strong>Yes<\/strong><\/span><\/li><li>Muegge #violations \u3000 <span style=\"color:#ff6900\" class=\"tadv-color\"><strong>No; 1 violation: XLOGP3&gt;5<\/strong><\/span><\/li><li>Bioavailability Score \u3000 0.56<\/li><\/ul>\n\n\n\n<p>Ghose\u3068Egan\u306e\u6307\u6a19\u3092\u6e80\u305f\u305b\u3066\u307e\u305b\u3093\u3002<\/p>\n\n\n\n<p><strong><span style=\"color:#0693e3\" class=\"tadv-color\">Medicinal Chemistry<\/span><\/strong><\/p>\n\n\n\n<ul class=\"wp-block-list\"><li>PAINS #alerts \u3000 <strong><span style=\"color:#00d084\" class=\"tadv-color\">0 alert<\/span><\/strong><\/li><li>Brenk #alerts \u3000 <span style=\"color:#ff6900\" class=\"tadv-color\"><strong>1 alert: michael_acceptor_1<\/strong><\/span><\/li><li>Leadlikeness #violations \u3000 No; 2 violations: MW&gt;350, XLOGP3&gt;3.5<\/li><li>Synthetic Accessibility \u3000 4.02<\/li><\/ul>\n\n\n\n<p>Benk\u306eStructural Alerts\u306e\uff11\u3064\u306b\u8a72\u5f53\u3057\u3066\u3044\u307e\u3059\u3002\u3053\u308c\u306f\u9aa8\u683c\u306b\u7531\u6765\u3059\u308bAlert\u307f\u305f\u3044\u3067\u3059\u3002<\/p>\n\n\n\n<p>\u7dd1\u306e\u9805\u76ee\u306f\u826f\u3044\u9805\u76ee\u3001\u30aa\u30ec\u30f3\u30b8\u306e\u9805\u76ee\u306f\u60aa\u3044\u9805\u76ee\u3092\u793a\u3057\u3066\u3044\u308b\u306e\u3067\u3059\u304c\u3001\u5168\u4f53\u7684\u306b\u30aa\u30ec\u30f3\u30b8\u306e\u9805\u76ee\u304c\u591a\u3044\u3067\u3059\u3002\u30e1\u30c9\u30b1\u30e0\u306e\u65b9\u3005\u306e\u6240\u898b\u306b\u4e00\u81f4\u3057\u3066\u304a\u308a\u3001\u8907\u6570\u306e\u8ab2\u984c\u304c\u3042\u308b\u5316\u5408\u7269\u3060\u3068\u8a00\u3048\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u305d\u3053\u3067\u3001R1\u3001R2\u3001R3\u306e\u305d\u308c\u305e\u308c\u306b\u5bfe\u3057\u3066\u3001<a href=\"http:\/\/swissbioisostere.ch\/\">SwissBioisostere<\/a>\u3092\u7528\u3044\u3066\u751f\u7269\u5b66\u7684\u7b49\u4fa1\u4f53\u3092\u691c\u7d22\u3057\u307e\u3057\u305f\u3002\u3053\u3053\u3067\u5f97\u3089\u308c\u305f\u5074\u9396\u69cb\u9020\u3092\u53c2\u8003\u306b\u5316\u5408\u7269B\u3092\u30c7\u30b6\u30a4\u30f3\u3057\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<p>Cuozzo, A., Daina, A., Perez, MAS., Michielin, O. and Zoete, V., SwissBioisostere 2021: updated structural, bioactivity and physicochemical data delivered by a reshaped web interface, Nucleic Acids Research, Volume 50, Issue D1, 7 January 2022, Pages D1382\u2013D1390,<\/p>\n\n\n\n<figure class=\"wp-block-image size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"399\" height=\"325\" src=\"https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2022\/12\/Fig02-3.png\" alt=\"\" class=\"wp-image-2286\" srcset=\"https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2022\/12\/Fig02-3.png 399w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2022\/12\/Fig02-3-300x244.png 300w\" sizes=\"auto, (max-width: 399px) 100vw, 399px\" \/><figcaption>\u56f3\uff12\u3000\u5316\u5408\u7269B\u306e\u69cb\u9020\u5f0f<\/figcaption><\/figure>\n\n\n\n<p>R1\u306f\u3001\u8ca0\u96fb\u8377\u306e\u306a\u3044\u30a2\u30df\u30c9\u306b\u3001R2\u306fBr\u304b\u3089\u30e1\u30c1\u30eb\u306b\u5909\u63db\u3057\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<p>R3\u306e\u30b8\u30d5\u30eb\u30aa\u30ed\u306f\u30d5\u30a1\u30fc\u30de\u30b3\u30d5\u30a9\u30a2\u306b\u5bc4\u4e0e\u3057\u3066\u3044\u306a\u3044\u306e\u3067\u3001\u30d5\u30a7\u30ce\u30fc\u30eb\u306e\u90e8\u5206\u3092\u5bfe\u8c61\u306b\u5909\u63db\u3092\u884c\u3044\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<p>\u5316\u5408\u7269B\u3068\u74b0\u72b6\u30da\u30d7\u30c1\u30c9\u3068\u306e\u91cd\u306d\u5408\u308f\u305b\u3092\u56f3\uff13\u306b\u793a\u3057\u307e\u3059\u3002\u74b0\u72b6\u30da\u30d7\u30c1\u30c9\u306e\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=\"561\" height=\"558\" src=\"https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2022\/12\/Fig03-1.png\" alt=\"\" class=\"wp-image-2287\" srcset=\"https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2022\/12\/Fig03-1.png 561w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2022\/12\/Fig03-1-300x298.png 300w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2022\/12\/Fig03-1-150x150.png 150w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2022\/12\/Fig03-1-45x45.png 45w\" sizes=\"auto, (max-width: 561px) 100vw, 561px\" \/><figcaption>\u56f3\uff13\u3000\u5316\u5408\u7269B\u3068\u74b0\u72b6\u30da\u30d7\u30c1\u30c9\u306e\u91cd\u306d\u5408\u308f\u305b<\/figcaption><\/figure>\n\n\n\n<p>\u30d5\u30a1\u30fc\u30de\u30b3\u30d5\u30a9\u30a2\u3068\u306e\u4e00\u81f4\u5ea6\u3067\u3059\u304c\u3001R3\u306e\u6c34\u7d20\u7d50\u5408\u30c9\u30ca\u30fc\u90e8\u5206\u306e\u91cd\u306a\u308a\u304c\u82e5\u5e72\u305a\u308c\u3066\u307e\u3059\u304c\u3001\u6982\u306d\u826f\u597d\u3067\u3059\u3002<\/p>\n\n\n\n<p>\u6b21\u306b\u3001<a href=\"http:\/\/www.swissadme.ch\/index.php\">SwissADME<\/a>\u3067\u5316\u5408\u7269B\u306eADME\u30d7\u30ed\u30d1\u30c6\u30a3\u306e\u4e88\u6e2c\u3092\u884c\u3063\u3066\u307f\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<p><strong><span style=\"color:#0693e3\" class=\"tadv-color\">Physicochemical Properties<\/span><\/strong><\/p>\n\n\n\n<ul class=\"wp-block-list\"><li>Molecule \u3000 \u5316\u5408\u7269B<\/li><li>Formula \u3000 C17H17ClN4O2S<\/li><li>MW \u3000 376.86<\/li><li>#Heavy atoms \u3000 25<\/li><li>#Aromatic heavy atoms \u3000 11<\/li><li>Fraction Csp3 \u3000 0.24<\/li><li>#Rotatable bonds \u3000 5<\/li><li>#H-bond acceptors \u3000 3<\/li><li>#H-bond donors \u3000 2<\/li><li>MR \u3000 102.57<\/li><li>TPSA \u3000 117.38<\/li><\/ul>\n\n\n\n<p>\u5316\u5408\u7269A\u3068\u6bd4\u8f03\u3057\u3066\u3001Mw\u304c\u5927\u5e45\u306b\u6e1b\u5c11\u3057\u307e\u3057\u305f\u304c\u3001TPSA\u304c\u82e5\u5e72\u5897\u3048\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<p><strong><span style=\"color:#0693e3\" class=\"tadv-color\">Lipophilicity<\/span><\/strong><\/p>\n\n\n\n<ul class=\"wp-block-list\"><li>iLOGP \u3000 0.93<\/li><li>XLOGP3 \u3000 2.06<\/li><li>WLOGP \u3000 2.05<\/li><li>MLOGP \u3000 1.6<\/li><li>Silicos-IT Log P \u3000 3.14<\/li><li>Consensus Log P \u3000 1.96<\/li><\/ul>\n\n\n\n<p>\u8102\u6eb6\u6027\u306f\u5927\u5e45\u306b\u6539\u5584\u3055\u308c\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<p><strong><span style=\"color:#0693e3\" class=\"tadv-color\">Water Solubility<\/span><\/strong><\/p>\n\n\n\n<ul class=\"wp-block-list\"><li>ESOL Log S \u3000 -3.47<\/li><li>ESOL Class \u3000<strong><span style=\"color:#00d084\" class=\"tadv-color\"> Soluble<\/span><\/strong><\/li><li>Ali Log S \u3000 -4.15<\/li><li>Ali Class \u3000 <span style=\"color:#7bdcb5\" class=\"tadv-color\"><strong>Moderately soluble<\/strong><\/span><\/li><li>Silicos-IT LogSw \u3000 -5.06<\/li><li>Silicos-IT class \u3000 <span style=\"color:#7bdcb5\" class=\"tadv-color\"><strong>Moderately soluble<\/strong><\/span><\/li><\/ul>\n\n\n\n<p>\u6c34\u6eb6\u6027\u3082\u304b\u306a\u308a\u5411\u4e0a\u3057\u305f\u3088\u3046\u3067\u3059\u3002<\/p>\n\n\n\n<p><strong><span style=\"color:#0693e3\" class=\"tadv-color\">Pharmacokinetics<\/span><\/strong><\/p>\n\n\n\n<ul class=\"wp-block-list\"><li>GI absorption \u3000 <strong><span style=\"color:#00d084\" class=\"tadv-color\">High<\/span><\/strong><\/li><li>BBB permeant \u3000 No<\/li><li>Pgp substrate \u3000<strong><span style=\"color:#ff6900\" class=\"tadv-color\"> Yes<\/span><\/strong><\/li><li>CYP1A2 inhibitor \u3000 <strong><span style=\"color:#00d084\" class=\"tadv-color\">No<\/span><\/strong><\/li><li>CYP2C19 inhibitor \u3000 <strong><span style=\"color:#ff6900\" class=\"tadv-color\">Yes<\/span><\/strong><\/li><li>CYP2C9 inhibitor \u3000 <strong><span style=\"color:#00d084\" class=\"tadv-color\">No<\/span><\/strong><\/li><li>CYP2D6 inhibitor \u3000 <strong><span style=\"color:#00d084\" class=\"tadv-color\">No<\/span><\/strong><\/li><li>CYP3A4 inhibitor \u3000<strong><span style=\"color:#ff6900\" class=\"tadv-color\"> Yes<\/span><\/strong><\/li><li>log Kp (cm\/s) \u3000 -7.14<\/li><\/ul>\n\n\n\n<p>\u6d88\u5316\u5b98\u5438\u53ce\u304c\u6539\u5584\u3055\u308c\u3001CYP\u963b\u5bb3\u3082\u5c11\u306a\u308a\u307e\u3057\u307e\u3057\u305f\u3002\u4e00\u65b9\u3067\u3001Pgp\u57fa\u8cea\u304cYes\u3068\u306a\u308a\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<p><strong><span style=\"color:#0693e3\" class=\"tadv-color\">Druglikeness<\/span><\/strong><\/p>\n\n\n\n<ul class=\"wp-block-list\"><li>Lipinski #violations \u3000 <strong><span style=\"color:#00d084\" class=\"tadv-color\">Yes; 0 violation<\/span><\/strong><\/li><li>Ghose #violations \u3000 <strong><span style=\"color:#00d084\" class=\"tadv-color\">Yes<\/span><\/strong><\/li><li>Veber #violations \u3000 <strong><span style=\"color:#00d084\" class=\"tadv-color\">Yes<\/span><\/strong><\/li><li>Egan #violations \u3000 <strong><span style=\"color:#00d084\" class=\"tadv-color\">Yes<\/span><\/strong><\/li><li>Muegge #violations \u3000 <strong><span style=\"color:#00d084\" class=\"tadv-color\">Yes<\/span><\/strong><\/li><li>Bioavailability Score \u3000 <strong><span style=\"color:#00d084\" class=\"tadv-color\">0.55<\/span><\/strong><\/li><\/ul>\n\n\n\n<p>\u30c9\u30e9\u30c3\u30b0\u30e9\u30a4\u30af\u30cd\u30b9\u6307\u6a19\u306f\u5168\u3066\u554f\u984c\u304c\u306a\u304f\u306a\u308a\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<p><strong><span style=\"color:#0693e3\" class=\"tadv-color\">Medicinal Chemistry<\/span><\/strong><\/p>\n\n\n\n<ul class=\"wp-block-list\"><li>PAINS #alerts \u3000 <strong><span style=\"color:#00d084\" class=\"tadv-color\">0 alert<\/span><\/strong><\/li><li>Brenk #alerts \u3000<span style=\"color:#ff6900\" class=\"tadv-color\"> <strong>1 alert: michael_acceptor_1<\/strong><\/span><\/li><li>Leadlikeness #violations \u3000 No; 1 violation: MW&gt;350<\/li><li>Synthetic Accessibility \u3000 3.66<\/li><\/ul>\n\n\n\n<p>Synthetic Accessibility\u304c\u5316\u5408\u7269A\u3088\u308a\u3082\u5c0f\u3055\u304f\u306a\u308a\u307e\u3057\u305f\u3002\u3053\u308c\u306f\u3001\u5408\u6210\u96e3\u6613\u5ea6\u304c\u5c11\u3057\u4f4e\u4e0b\u3057\u305f\u3053\u3068\u3092\u793a\u3057\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u5316\u5408\u7269A\u3068\u5316\u5408\u7269B\u306eADME\u30d7\u30ed\u30d1\u30c6\u30a3\u306e\u4e88\u6e2c\u5024\u3092\u6bd4\u3079\u307e\u3059\u3068\u3001\u591a\u304f\u306e\u9805\u76ee\u3067\u5316\u5408\u7269B\u306e\u65b9\u304c\u3001\u826f\u3044\u5024\u3092\u793a\u3057\u307e\u3057\u305f\uff08\u7dd1\u306e\u9805\u76ee\u304c\u5897\u3048\u305f\uff09\u3002\u305f\u3060\u3057\u3001\u9aa8\u683c\u7531\u6765\u306eStructural Alerts\u304c\u5b58\u5728\u3057\u307e\u3059\u306e\u3067\u3001\u305d\u3082\u305d\u3082\u9aa8\u683c\u304c\u30ea\u30fc\u30c9\u5316\u5408\u7269\u3068\u3057\u3066\u9069\u3057\u3066\u3044\u306a\u3044\u53ef\u80fd\u6027\u306f\u3042\u308b\u3068\u601d\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u89e3\u6c7a\u3059\u3079\u304d\u8ab2\u984c\u306f\u3001\u307e\u3060\u307e\u3060\u5b58\u5728\u3059\u308b\u3068\u601d\u3044\u307e\u3059\u304c\u3001\u751f\u7269\u5b66\u7684\u7b49\u4fa1\u4f53\u3092\u53c2\u8003\u3068\u3059\u308b\u3053\u3068\u3067\u3001\u30d5\u30a1\u30fc\u30de\u30b3\u30d5\u30a9\u30a2\u3092\u6e80\u305f\u3057\u3001\u304b\u3064ADME\u30d7\u30ed\u30d1\u30c6\u30a3\u306e\u4e88\u6e2c\u5024\u306e\u6539\u5584\u3092\u884c\u3046\u3053\u3068\u304c\u3067\u304d\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<p>\u672c\u7a3f\u3067\u306f\u3001\u5074\u9396\u69cb\u9020\u306e\u5909\u63db\u3092<a href=\"http:\/\/www.swissbioisostere.ch\/\">SwissBioisostere<\/a>\u306e\u63d0\u793a\u69cb\u9020\u3092\u53c2\u8003\u306b\u624b\u52d5\u3067\u5b9f\u65bd\u3057\u307e\u3057\u305f\u304c\u3001\u9aa8\u683c\u3092\u56fa\u5b9a\u3057\u305f\u6761\u4ef6\u4e0b\u3067\u306eDQ\u306e\u5b9f\u65bd\u3084DeepSARM[<a href=\"https:\/\/www.future-science.com\/doi\/10.4155\/fdd-2020-0005\">\u6587\u732e1<\/a>, <a href=\"https:\/\/www.sciencedirect.com\/science\/article\/pii\/S2667318521000155\">\u6587\u732e2<\/a>, <a href=\"https:\/\/www.mdpi.com\/1420-3049\/27\/2\/570\">\u6587\u732e3<\/a>]\u3092\u7528\u3044\u3066\u81ea\u52d5\u3067\u5b9f\u65bd\u3059\u308b\u3053\u3068\u3082\u3067\u304d\u307e\u3059\u3002\u3053\u308c\u3089\u306f\u3001\u307e\u305f\u5225\u306e\u6a5f\u4f1a\u306b\u7d39\u4ecb\u3057\u305f\u3044\u3068\u601d\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<p>\uff0a\u672c\u7a3f\u3067\u63b2\u8f09\u3057\u3066\u3044\u308b\u5316\u5408\u7269A\u3068\u5316\u5408\u7269B\u306eADME\u30d7\u30ed\u30d1\u30c6\u30a3\u306f\u3001<a href=\"http:\/\/www.swissadme.ch\/\">SwissADME<\/a>\u306e\u51fa\u529b(<a href=\"https:\/\/creativecommons.org\/licenses\/by\/4.0\/\">Licensed under CC BY 4.0)<\/a>\u3092\u4f7f\u7528\u3057\u3066\u3044\u307e\u3059\u3002<\/p>\n","protected":false},"excerpt":{"rendered":"<p>\u524d\u56de\u3001\u8ad6\u6587\u306e\u30d5\u30a1\u30fc\u30de\u30b3\u30d5\u30a9\u30a2\u3092\u53c2\u8003\u306b\u74b0\u72b6\u30da\u30d7\u30c1\u30c9\u306e\u4f4e\u5206\u5b50\u5316\u3092Deep Quartet (DQ)\u3092\u7528\u3044\u3066\u884c\u3044\u307e\u3057\u305f\u3002 \u5316\u5408\u7269\uff21(\u56f31)\u306f\u3001DQ\u3088\u308a\u751f\u6210\u3055\u308c\u305f\u5316\u5b66\u69cb\u9020\u306e\uff11\u3064\u3067\u3059\u304c\u3001\u74b0\u72b6\u30da\u30d7\u30c1\u30c9\u304b\u3089\u5f97\u3089\u308c\u305f\u30d5\u30a1\u30fc\u30de\u30b3\u30d5\u30a9\u30a2\u3092\u307b&#8230;<\/p>\n","protected":false},"author":3,"featured_media":0,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[28],"tags":[120],"class_list":["post-2281","post","type-post","status-publish","format-standard","hentry","category-deep-quartet","tag-admet"],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v25.3.1 - https:\/\/yoast.com\/wordpress\/plugins\/seo\/ -->\n<title>Deep Quartet\u306b\u3088\u308b\u74b0\u72b6\u30da\u30d7\u30c1\u30c9\u306e\u4f4e\u5206\u5b50\u5316 (2) - In Silico \u5275\u85ac<\/title>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, 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