{"id":3858,"date":"2016-11-02T10:02:30","date_gmt":"2016-11-02T02:02:30","guid":{"rendered":"http:\/\/www.moldesigner.com\/?p=88"},"modified":"2022-03-24T16:21:38","modified_gmt":"2022-03-24T08:21:38","slug":"how-will-nano-technology-change-modern-medicine","status":"publish","type":"post","link":"https:\/\/www.moldesigner.com\/?p=3858","title":{"rendered":"Chemical Space Docking | \u4e0b\u4e00\u4ee3\u865a\u62df\u7b5b\u9009\u6280\u672f"},"content":{"rendered":"<div class=\"fusion-fullwidth fullwidth-box fusion-builder-row-1 fusion-flex-container nonhundred-percent-fullwidth non-hundred-percent-height-scrolling\" style=\"--awb-border-radius-top-left:0px;--awb-border-radius-top-right:0px;--awb-border-radius-bottom-right:0px;--awb-border-radius-bottom-left:0px;--awb-padding-top:150px;--awb-padding-bottom:90px;--awb-padding-top-medium:80px;--awb-flex-wrap:wrap;\" ><div class=\"fusion-builder-row fusion-row fusion-flex-align-items-flex-start fusion-flex-justify-content-center fusion-flex-content-wrap\" style=\"max-width:1216.8px;margin-left: calc(-4% \/ 2 );margin-right: calc(-4% \/ 2 );\"><div class=\"fusion-layout-column fusion_builder_column fusion-builder-column-0 fusion_builder_column_1_1 1_1 fusion-flex-column\" style=\"--awb-padding-top:50px;--awb-padding-right:50px;--awb-padding-bottom:50px;--awb-padding-left:50px;--awb-bg-color:#ffffff;--awb-bg-color-hover:#ffffff;--awb-bg-size:cover;--awb-border-color:#25afb4;--awb-border-bottom:8px;--awb-border-style:solid;--awb-width-large:100%;--awb-margin-top-large:0px;--awb-spacing-right-large:1.92%;--awb-margin-bottom-large:0px;--awb-spacing-left-large:1.92%;--awb-width-medium:75%;--awb-spacing-right-medium:2.56%;--awb-spacing-left-medium:2.56%;--awb-width-small:100%;--awb-spacing-right-small:1.92%;--awb-spacing-left-small:1.92%;\"><div class=\"fusion-column-wrapper fusion-flex-justify-content-flex-start fusion-content-layout-column\"><div class=\"fusion-title title fusion-title-1 fusion-sep-none fusion-title-text fusion-title-size-one\" style=\"--awb-margin-top-small:0px;--awb-margin-right-small:0px;--awb-margin-bottom-small:20px;--awb-margin-left-small:0px;\"><h1 class=\"fusion-title-heading title-heading-left fusion-responsive-typography-calculated\" style=\"margin:0;--fontSize:110;line-height:1.1;\"><h3 id=\"activity-name\" class=\"rich_media_title\" style=\"text-align: center;\">Chemical Space Docking | \u4e0b\u4e00\u4ee3\u865a\u62df\u7b5b\u9009\u6280\u672f<\/h3><\/h1><\/div><div class=\"fusion-text fusion-text-1\" style=\"--awb-text-transform:none;\"><section>\u524d\u6bb5\u65f6\u95f4\uff0cNature \u62a5\u9053\u4e86\u4e00\u7bc7 Enamine \u4e0e\u5357\u52a0\u5dde\u5927\u5b66\u5408\u4f5c\u901a\u8fc7 V-SYNTHES \u65b9\u6cd5\u5b9e\u73b0\u4e86\u9ad8\u8fbe110 \u4ebf\u7ea7\u5316\u5408\u7269\u7b5b\u9009\u7684\u6587\u7ae0[1]\uff0c\u5438\u5f15\u4e86\u5f88\u591a\u4eba\u7684\u5173\u6ce8\u3002\u6709\u5f88\u591a\u4f01\u4e1a\u524d\u6765\u54a8\u8be2\uff0c\u4e0b\u9762\u5c31\u7b80\u8981\u5730\u4ecb\u7ecd\u4e00\u4e0b<strong>\u5316\u5b66\u7a7a\u95f4\u5bf9\u63a5\uff08Chemical Space Docking\uff09<\/strong>\u7684\u57fa\u672c\u6982\u5ff5[2]\u3002<\/section>\n<\/div><div class=\"fusion-image-element \" style=\"--awb-caption-title-font-family:var(--h2_typography-font-family);--awb-caption-title-font-weight:var(--h2_typography-font-weight);--awb-caption-title-font-style:var(--h2_typography-font-style);--awb-caption-title-size:var(--h2_typography-font-size);--awb-caption-title-transform:var(--h2_typography-text-transform);--awb-caption-title-line-height:var(--h2_typography-line-height);--awb-caption-title-letter-spacing:var(--h2_typography-letter-spacing);\"><span class=\" fusion-imageframe imageframe-none imageframe-1 hover-type-none\"><img decoding=\"async\" width=\"1080\" height=\"409\" title=\"\u5fae\u4fe1\u56fe\u7247_20220323170405\" src=\"https:\/\/www.moldesigner.com\/wp-content\/uploads\/2016\/11\/\u5fae\u4fe1\u56fe\u7247_20220323170405.png\" data-orig-src=\"http:\/\/www.moldesigner.com\/wp-content\/uploads\/2016\/11\/\u5fae\u4fe1\u56fe\u7247_20220323170405.png\" alt class=\"lazyload img-responsive wp-image-4772\" srcset=\"data:image\/svg+xml,%3Csvg%20xmlns%3D%27http%3A%2F%2Fwww.w3.org%2F2000%2Fsvg%27%20width%3D%271080%27%20height%3D%27409%27%20viewBox%3D%270%200%201080%20409%27%3E%3Crect%20width%3D%271080%27%20height%3D%27409%27%20fill-opacity%3D%220%22%2F%3E%3C%2Fsvg%3E\" data-srcset=\"https:\/\/www.moldesigner.com\/wp-content\/uploads\/2016\/11\/\u5fae\u4fe1\u56fe\u7247_20220323170405-200x76.png 200w, https:\/\/www.moldesigner.com\/wp-content\/uploads\/2016\/11\/\u5fae\u4fe1\u56fe\u7247_20220323170405-400x151.png 400w, https:\/\/www.moldesigner.com\/wp-content\/uploads\/2016\/11\/\u5fae\u4fe1\u56fe\u7247_20220323170405-600x227.png 600w, https:\/\/www.moldesigner.com\/wp-content\/uploads\/2016\/11\/\u5fae\u4fe1\u56fe\u7247_20220323170405-800x303.png 800w, https:\/\/www.moldesigner.com\/wp-content\/uploads\/2016\/11\/\u5fae\u4fe1\u56fe\u7247_20220323170405.png 1080w\" data-sizes=\"auto\" data-orig-sizes=\"(max-width: 1024px) 100vw, (max-width: 640px) 100vw, 1080px\" \/><\/span><\/div><div class=\"fusion-text fusion-text-2\" style=\"--awb-text-transform:none;\"><p>\u4f20\u7edf\u57fa\u4e8e\u7ed3\u6784\u7684\u865a\u62df\u7b5b\u9009\u4f1a\u904d\u5386\u5316\u5408\u7269\u5e93\u4e2d\u7684\u6240\u6709\u5206\u5b50\uff0c\u5f53\u5316\u5408\u7269\u5e93\u8f83\u5c11\u65f6\uff0c\u81ea\u7136\u662f\u6ca1\u6709\u95ee\u9898\u3002\u4f46\u662f\uff0c\u968f\u7740\u5316\u5408\u7269\u5e93\u8d8a\u6765\u8d8a\u5927\uff0c\u53d1\u5c55\u5230\u4e86\u5316\u5b66\u7a7a\u95f4\uff08\u5373\u8d85\u5927\u89c4\u6a21\u5316\u5408\u7269\u5e93\uff09\uff0c\u5982 BioSolveIT \u548c Enamine \u8054\u5408\u6253\u9020\u7684\u00a0<strong>Real Space<\/strong>\u00a0\u76ee\u524d\u5c31\u8fbe\u5230\u4e86 230\u00a0\u4ebf\u7684\u7ea7\u522b[3]\uff0c\u90a3\u73b0\u6709\u7684\u8ba1\u7b97\u8d44\u6e90\u5c31\u5f7b\u5e95\u65e0\u6cd5\u6ee1\u8db3\u9700\u6c42\u4e86\u3002<\/p>\n<section>\u4e3a\u4e86\u9002\u5e94\u5316\u5b66\u7a7a\u95f4\u7684\u53d1\u5c55\uff0c\u5316\u5b66\u7a7a\u95f4\u5bf9\u63a5\u5e94\u8fd0\u800c\u751f\u3002\u8981\u7406\u89e3\u8fd9\u4e2a\u6982\u5ff5\uff0c\u6211\u4eec\u5148\u56de\u5230\u4e5d\u5341\u5e74\u4ee3\u521d\u671f\uff0c\u90a3\u662f\u4e00\u4e2a\u77e5\u8bc6\u8ff8\u53d1\u7684\u65f6\u4ee3\uff0c\u524d\u540e\u8bde\u751f\u4e86\u591a\u79cd\u5bf9\u63a5\u7b97\u6cd5\uff0c\u5176\u4e2d\u5c31\u6709\u4e00\u79cd\u57fa\u4e8e\u7247\u6bb5\u751f\u957f\u7684\u5bf9\u63a5\u7b97\u6cd5 - FlexX\u3002<\/section>\n<section><strong>FlexX \u7684\u57fa\u672c\u539f\u7406\u662f\u5c06\u5316\u5408\u7269\u5207\u5272\u6210\u4e0d\u540c\u7684\u7247\u6bb5\uff0c\u5c06\u4e0d\u540c\u7684\u7247\u6bb5\u653e\u7f6e\u5728\u7ed3\u5408\u53e3\u888b\u4e2d\uff0c\u6700\u540e\u5c06\u7247\u6bb5\u8fde\u63a5\u8d77\u6765\u5f62\u6210\u5b8c\u6574\u7684\u5206\u5b50\u3002<\/strong>\u540e\u6765\uff0cFlexX \u4e5f\u6210\u4e3a\u9ad8\u901a\u91cf\u865a\u62df\u7b5b\u9009\u7684\u9996\u8981\u9009\u62e9\u3002<\/section>\n<\/div><div class=\"fusion-image-element \" style=\"text-align:center;--awb-caption-title-font-family:var(--h2_typography-font-family);--awb-caption-title-font-weight:var(--h2_typography-font-weight);--awb-caption-title-font-style:var(--h2_typography-font-style);--awb-caption-title-size:var(--h2_typography-font-size);--awb-caption-title-transform:var(--h2_typography-text-transform);--awb-caption-title-line-height:var(--h2_typography-line-height);--awb-caption-title-letter-spacing:var(--h2_typography-letter-spacing);\"><span class=\" fusion-imageframe imageframe-none imageframe-3 hover-type-none\"><img decoding=\"async\" width=\"799\" height=\"490\" title=\"\u5fae\u4fe1\u56fe\u7247_20220323170608\" src=\"https:\/\/www.moldesigner.com\/wp-content\/uploads\/2016\/11\/\u5fae\u4fe1\u56fe\u7247_20220323170608.png\" data-orig-src=\"http:\/\/www.moldesigner.com\/wp-content\/uploads\/2016\/11\/\u5fae\u4fe1\u56fe\u7247_20220323170608.png\" alt class=\"lazyload img-responsive wp-image-4774\" srcset=\"data:image\/svg+xml,%3Csvg%20xmlns%3D%27http%3A%2F%2Fwww.w3.org%2F2000%2Fsvg%27%20width%3D%27799%27%20height%3D%27490%27%20viewBox%3D%270%200%20799%20490%27%3E%3Crect%20width%3D%27799%27%20height%3D%27490%27%20fill-opacity%3D%220%22%2F%3E%3C%2Fsvg%3E\" data-srcset=\"https:\/\/www.moldesigner.com\/wp-content\/uploads\/2016\/11\/\u5fae\u4fe1\u56fe\u7247_20220323170608-200x123.png 200w, https:\/\/www.moldesigner.com\/wp-content\/uploads\/2016\/11\/\u5fae\u4fe1\u56fe\u7247_20220323170608-400x245.png 400w, https:\/\/www.moldesigner.com\/wp-content\/uploads\/2016\/11\/\u5fae\u4fe1\u56fe\u7247_20220323170608-600x368.png 600w, https:\/\/www.moldesigner.com\/wp-content\/uploads\/2016\/11\/\u5fae\u4fe1\u56fe\u7247_20220323170608.png 799w\" data-sizes=\"auto\" data-orig-sizes=\"(max-width: 1024px) 100vw, (max-width: 640px) 100vw, 799px\" \/><\/span><\/div><div class=\"fusion-text fusion-text-3\" style=\"--awb-text-transform:none;\"><section>\u53ef\u968f\u7740\u5316\u5408\u7269\u5e93\u7684\u9010\u6e10\u589e\u5927\uff0c\u4ece\u65e9\u671f\u8f89\u745e\u768410\u768412\u6b21\u65b9\u5230\u76ee\u524d\u845b\u5170\u7d20\u53f2\u514b\u768410\u768426\u6b21\u65b9\uff0c\u57fa\u4e8e FlexX \u7684\u7b5b\u9009\u65b9\u6cd5\u5df2\u7ecf\u65e0\u6cd5\u6ee1\u8db3\u3002\u56e0\u4e3a\u5f52\u6839\u5230\u5e95 FlexX \u4f1a\u5c06\u6bcf\u4e00\u4e2a\u5316\u5408\u7269\u5207\u5272\u6210\u7247\u6bb5\uff0c\u7136\u540e\u5728\u53e3\u888b\u8fdb\u884c\u7247\u6bb5\u751f\u957f\u6784\u5efa\u5b8c\u6574\u7684\u5316\u5408\u7269\uff0c\u6700\u540e\u904d\u5386\u5316\u5408\u7269\u5e93\u7684\u6bcf\u4e00\u4e2a\u5206\u5b50\u3002<\/section>\n<section><strong>\u4f46\u662f\uff0c\u5f53\u5316\u5408\u7269\u5e93\u8fdb\u5316\u6210\u5316\u5b66\u7a7a\u95f4\u65f6\uff0c\u4e00\u5207\u5c31\u4e0d\u540c\u4e86\u3002\u56e0\u4e3a\u57fa\u4e8e\u7ec4\u5408\u5316\u5b66\u65b9\u5f0f\u6784\u5efa\u7684\u5316\u5408\u7a7a\u95f4\uff0c\u90fd\u662f\u7531\u4e00\u4e9b\u57fa\u672c\u7684\u6784\u5efa\u5757\u901a\u8fc7\u5316\u5b66\u89c4\u5219\u8fde\u63a5\u800c\u6210\u3002\u9ad8\u8fbe\u4e24\u767e\u591a\u4ebf\u7684\u5316\u5408\u7a7a\u95f4\uff0c\u5176\u5b9e\u9645\u7684\u6784\u5efa\u5757\u53ef\u80fd\u5c31\u4ec5\u4ec5\u53ea\u6709\u5341\u4e07\u591a\u4e2a\uff08\u5982 Real Space\uff09\u3002<\/strong><\/section>\n<section>\u6211\u4eec\u53ef\u4ee5\u7b80\u5355\u7684\u5c06\u5316\u5b66\u7a7a\u95f4\u5bf9\u63a5\u4e2d\u7684\u6784\u5efa\u5757\u7406\u89e3\u6210 FlexX \u4e2d\u7684\u7247\u6bb5\uff0c\u8fd9\u4e9b\u6784\u5efa\u5757\u88ab\u653e\u7f6e\u5728\u7ed3\u5408\u53e3\u888b\u4e2d\uff0c\u5c06\u4e0d\u540c\u7684\u6784\u5efa\u5757\u8fde\u63a5\u8d77\u6765\uff0c\u5c31\u53ef\u4ee5\u5f62\u6210\u5b8c\u6574\u7684\u5316\u5408\u7269\uff08\u4e0eFlexX\u7c7b\u4f3c\uff09\u3002\u6240\u4ee5\uff0c\u901a\u8fc7\u6784\u5efa\u5757\u7684\u5bf9\u63a5\u548c\u7ec4\u5408\uff0c\u5b9e\u9645\u4e0a\u5c31\u5b9e\u73b0\u4e86\u767e\u4ebf\u7ea7\u5316\u5408\u7a7a\u95f4\u7684\u865a\u62df\u7b5b\u9009\u3002<\/section>\n<section><strong>\u5f53\u5316\u5408\u7269\u5e93\u8fdb\u5316\u5230\u5316\u5b66\u7a7a\u95f4\u540e\uff0c<\/strong><strong>\u5316\u5b66\u7a7a\u95f4\u5bf9\u63a5\u5176\u5b9e\u662f FlexX \u53d1\u5c55\u7684\u5fc5\u7136\u65b9\u5411\u3002<\/strong>\u8bd5\u60f3\u4e00\u4e0b\u5176\u4ed6\u7684\u5bf9\u63a5\u7b97\u6cd5\u4ee5\u540e\u7684\u8fdb\u6b65\u7a7a\u95f4\u3002\u3002\u3002\u3002<\/section>\n<p>\u4e0b\u9762\u5177\u4f53\u5730\u4ecb\u7ecd\u4e00\u4e0b\u5316\u5b66\u7a7a\u95f4\u5bf9\u63a5\uff1a<\/p>\n<section data-id=\"89429\" data-tools=\"135\u7f16\u8f91\u5668\">\n<section>\n<section><\/section>\n<section><\/section>\n<\/section>\n<\/section>\n<section><strong>Chemical Space Docking<\/strong><\/section>\n<section>\u4e0e\u5df2\u77e5\u7684\u865a\u62df\u7b5b\u9009\u65b9\u6cd5\u7c7b\u4f3c\uff0c\u5316\u5b66\u7a7a\u95f4\u5bf9\u63a5\u4e5f\u662f\u5728\u5bf9\u63a5\u540e\u901a\u8fc7\u7ed3\u5408\u6a21\u5f0f\u9884\u6d4b\u6d3b\u6027\u5206\u5b50\u3002\u7136\u800c\uff0c\u5bf9\u63a5\u7684\u5206\u5b50\u4e0d\u518d\u6765\u6e90\u4e8e\u4e00\u4e2a\u679a\u4e3e\u5e93\uff0c\u800c\u662f\u4e00\u4e2a\u7531\u65e0\u6570\u5206\u5b50\u5f62\u6210\u7684\u7ec4\u5408\u7a7a\u95f4\u3002<\/section>\n<section>\u5728\u521d\u59cb\u6b65\u9aa4\u4e2d\uff0c\u6240\u6709\u6784\u5efa\u5757\u90fd\u88ab\u7528\u4e8e\u5bf9\u63a5\u3002\u800c\u540e\uff0c\u6784\u5efa\u5757\u57fa\u4e8e\u771f\u5b9e\u7684\u5316\u5b66\u53cd\u5e94\u8fdb\u4e00\u6b65\u751f\u957f\u3002\u6240\u4ee5\u5c31\u53ef\u4ee5\u5728\u4e0d\u5bf9\u63a5\u5316\u5b66\u7a7a\u95f4\u6bcf\u4e00\u4e2a\u5316\u5408\u7269\u7684\u60c5\u51b5\u4e0b\uff0c\u627e\u5230\u6f5c\u5728\u7684\u6d3b\u6027\u5316\u5408\u7269\uff0c\u540c\u65f6\u8282\u7701\u4e86\u5927\u91cf\u7684\u8ba1\u7b97\u8d44\u6e90\u3002<\/section>\n<\/div><div class=\"fusion-image-element \" style=\"text-align:center;--awb-caption-title-font-family:var(--h2_typography-font-family);--awb-caption-title-font-weight:var(--h2_typography-font-weight);--awb-caption-title-font-style:var(--h2_typography-font-style);--awb-caption-title-size:var(--h2_typography-font-size);--awb-caption-title-transform:var(--h2_typography-text-transform);--awb-caption-title-line-height:var(--h2_typography-line-height);--awb-caption-title-letter-spacing:var(--h2_typography-letter-spacing);\"><span class=\" fusion-imageframe imageframe-none imageframe-4 hover-type-none\"><img decoding=\"async\" width=\"1019\" height=\"448\" title=\"\u5fae\u4fe1\u56fe\u7247_20220323171937\" src=\"https:\/\/www.moldesigner.com\/wp-content\/uploads\/2016\/11\/\u5fae\u4fe1\u56fe\u7247_20220323171937.png\" data-orig-src=\"http:\/\/www.moldesigner.com\/wp-content\/uploads\/2016\/11\/\u5fae\u4fe1\u56fe\u7247_20220323171937.png\" alt class=\"lazyload img-responsive wp-image-4775\" srcset=\"data:image\/svg+xml,%3Csvg%20xmlns%3D%27http%3A%2F%2Fwww.w3.org%2F2000%2Fsvg%27%20width%3D%271019%27%20height%3D%27448%27%20viewBox%3D%270%200%201019%20448%27%3E%3Crect%20width%3D%271019%27%20height%3D%27448%27%20fill-opacity%3D%220%22%2F%3E%3C%2Fsvg%3E\" data-srcset=\"https:\/\/www.moldesigner.com\/wp-content\/uploads\/2016\/11\/\u5fae\u4fe1\u56fe\u7247_20220323171937-200x88.png 200w, https:\/\/www.moldesigner.com\/wp-content\/uploads\/2016\/11\/\u5fae\u4fe1\u56fe\u7247_20220323171937-400x176.png 400w, https:\/\/www.moldesigner.com\/wp-content\/uploads\/2016\/11\/\u5fae\u4fe1\u56fe\u7247_20220323171937-600x264.png 600w, https:\/\/www.moldesigner.com\/wp-content\/uploads\/2016\/11\/\u5fae\u4fe1\u56fe\u7247_20220323171937-800x352.png 800w, https:\/\/www.moldesigner.com\/wp-content\/uploads\/2016\/11\/\u5fae\u4fe1\u56fe\u7247_20220323171937.png 1019w\" data-sizes=\"auto\" data-orig-sizes=\"(max-width: 1024px) 100vw, (max-width: 640px) 100vw, 1019px\" \/><\/span><\/div><div class=\"fusion-text fusion-text-4\" style=\"--awb-text-transform:none;\"><section><strong>Initial Step - Building Block Docking<\/strong><\/section>\n<section><strong>\u5c06\u7528\u4e8e\u6784\u5efa\u5316\u5b66\u7a7a\u95f4\u7684\u6784\u5efa\u5757\u8fdb\u884c\u5bf9\u63a5\uff0c\u800c\u4e0d\u662f\u5316\u5b66\u7a7a\u95f4\u7684\u6240\u6709\u5316\u5408\u7269\uff0c<\/strong><strong>\u8fd9\u4e00\u6b65\u975e\u5e38\u91cd\u8981\uff01\uff01\uff01<\/strong>\u540e\u901a\u8fc7 HYDE \u7b49\u53bb\u6eb6\u5242\u5316\u611f\u77e5\u8bc4\u5206\u51fd\u6570\u8bc4\u4f30\u7ed3\u5408\u6a21\u5f0f\uff0c\u81ea\u52a8\u8fc7\u6ee4\u4e0d\u80fd\u8fdb\u4e00\u6b65\u751f\u957f\u7684\uff08\u7ea2\u8272\uff09\u3001\u6ca1\u6709\u53d1\u751f\u76f8\u4e92\u4f5c\u7528\uff08\u6a58\u7ea2\u8272\uff09\u3001\u6253\u5206\u4f4e\uff08\u7eff\u8272\uff09\u7684\u6784\u5efa\u5757\u3002\u57fa\u4e8e\u6a21\u677f\u7684\u5bf9\u63a5\u548c\u836f\u6548\u56e2\u7ea6\u675f\u4e5f\u53ef\u7528\u4e8e\u5bf9\u63a5\u6784\u8c61\u7684\u5fae\u8c03\u3002\u6700\u540e\uff0c\u53ef\u80fd\u5f62\u6210\u5177\u6709\u826f\u597d\u7c7b\u836f\u6027\u5316\u5408\u7269\u7684\u6784\u5efa\u5757\u8fdb\u5165\u4e0b\u4e00\u6b65\u3002<\/section>\n<\/div><div class=\"fusion-image-element \" style=\"text-align:center;--awb-caption-title-font-family:var(--h2_typography-font-family);--awb-caption-title-font-weight:var(--h2_typography-font-weight);--awb-caption-title-font-style:var(--h2_typography-font-style);--awb-caption-title-size:var(--h2_typography-font-size);--awb-caption-title-transform:var(--h2_typography-text-transform);--awb-caption-title-line-height:var(--h2_typography-line-height);--awb-caption-title-letter-spacing:var(--h2_typography-letter-spacing);\"><span class=\" fusion-imageframe imageframe-none imageframe-5 hover-type-none\"><img decoding=\"async\" width=\"732\" height=\"545\" title=\"\u5fae\u4fe1\u56fe\u7247_20220323172021\" src=\"https:\/\/www.moldesigner.com\/wp-content\/uploads\/2016\/11\/\u5fae\u4fe1\u56fe\u7247_20220323172021.png\" data-orig-src=\"http:\/\/www.moldesigner.com\/wp-content\/uploads\/2016\/11\/\u5fae\u4fe1\u56fe\u7247_20220323172021.png\" alt class=\"lazyload img-responsive wp-image-4776\" srcset=\"data:image\/svg+xml,%3Csvg%20xmlns%3D%27http%3A%2F%2Fwww.w3.org%2F2000%2Fsvg%27%20width%3D%27732%27%20height%3D%27545%27%20viewBox%3D%270%200%20732%20545%27%3E%3Crect%20width%3D%27732%27%20height%3D%27545%27%20fill-opacity%3D%220%22%2F%3E%3C%2Fsvg%3E\" data-srcset=\"https:\/\/www.moldesigner.com\/wp-content\/uploads\/2016\/11\/\u5fae\u4fe1\u56fe\u7247_20220323172021-200x149.png 200w, https:\/\/www.moldesigner.com\/wp-content\/uploads\/2016\/11\/\u5fae\u4fe1\u56fe\u7247_20220323172021-400x298.png 400w, https:\/\/www.moldesigner.com\/wp-content\/uploads\/2016\/11\/\u5fae\u4fe1\u56fe\u7247_20220323172021-600x447.png 600w, https:\/\/www.moldesigner.com\/wp-content\/uploads\/2016\/11\/\u5fae\u4fe1\u56fe\u7247_20220323172021.png 732w\" data-sizes=\"auto\" data-orig-sizes=\"(max-width: 1024px) 100vw, (max-width: 640px) 100vw, 732px\" \/><\/span><\/div><div class=\"fusion-text fusion-text-5\" style=\"--awb-text-transform:none;\"><p style=\"text-align: center;\"><strong>02\u00a0 <\/strong><strong>\u7ec4\u5408\u5316\u5408\u7269\u751f\u6210<\/strong><\/p>\n<section style=\"text-align: left;\">\u5728\u5316\u5b66\u7a7a\u95f4\u5bf9\u63a5\u4e2d\uff0c\u57fa\u4e8e\u5316\u5b66\u53cd\u5e94\uff0c\u521d\u59cb\u6784\u5efa\u5757\u548c\u5176\u4ed6\u6784\u5efa\u5757\u8fdb\u4e00\u6b65\u7ed3\u5408\u5f62\u6210\u65b0\u7684\u7247\u6bb5\uff0c\u8bc4\u4f30\u5176\u7684\u7ed3\u5408\u6a21\u5f0f\uff0c\u6392\u9664\u53ef\u80fd\u4f7f\u6700\u7ec8\u5316\u5408\u7269\u6027\u80fd\u4e0d\u826f\u7684\u7247\u6bb5\uff0c\u5728\u8fd9\u91cc\uff0c\u57fa\u4e8e\u7247\u6bb5\u7684\u836f\u7269\u53d1\u73b0\u65b9\u6cd5\uff08\u7247\u6bb5\u751f\u957f\uff09\u8d77\u7740\u5173\u952e\u4f5c\u7528\u3002 \u8fd9\u79cd\u591a\u6b65\u9aa4\u7684\u8fc7\u6ee4\u65b9\u5f0f\u4ece\u800c\u5141\u8bb8\u4ee5\u6781\u5c11\u7684\u8ba1\u7b97\u5de5\u4f5c\u91cf\u5c31\u53ef\u4ee5\u63a2\u7d22\u6574\u4e2a\u5316\u5b66\u7a7a\u95f4\u3002<\/section>\n<section style=\"text-align: left;\">\u7247\u6bb5\u751f\u957f\u6b65\u9aa4\u53ef\u4ee5\u6839\u636e\u9700\u8981\u91cd\u590d\u591a\u6b21\uff0c\u56e0\u6b64\u6bcf\u6b21\u8fd0\u884c\u90fd\u4f1a\u4ee5\u7ec4\u5408\u65b9\u5f0f\u6269\u5c55\u5316\u5b66\u7a7a\u95f4\u3002 \u60f3\u8c61\u4e00\u4e0b\uff1a1,000 \u4e2a\u6784\u5efa\u5757\uff08A \u7ec4\uff09\u548c 1,000 \u4e2a\u6784\u5efa\u5757\uff08B \u7ec4\uff09\u7684\u4e00\u6b21\u7ec4\u5408\u5c31\u53ef\u4ee5\u63a2\u7d2210\u76846\u6b21\u7684\u5316\u5b66\u7a7a\u95f4\u3002 \u5c06\u8fd9\u4e9b\u5206\u5b50\u4e0e\u53e6\u4e00\u7ec4 C \u7684 1,000 \u4e2a\u6784\u5efa\u5757\u7684\u7ec4\u5408\uff0c\u5c31\u53ef\u4ee5\u6269\u5c55\u523010\u76849\u6b21\u3002\u3002\u3002<\/section>\n<\/div><div class=\"fusion-image-element \" style=\"text-align:center;--awb-caption-title-font-family:var(--h2_typography-font-family);--awb-caption-title-font-weight:var(--h2_typography-font-weight);--awb-caption-title-font-style:var(--h2_typography-font-style);--awb-caption-title-size:var(--h2_typography-font-size);--awb-caption-title-transform:var(--h2_typography-text-transform);--awb-caption-title-line-height:var(--h2_typography-line-height);--awb-caption-title-letter-spacing:var(--h2_typography-letter-spacing);\"><span class=\" fusion-imageframe imageframe-none imageframe-6 hover-type-none\"><img decoding=\"async\" width=\"661\" height=\"581\" title=\"\u5fae\u4fe1\u56fe\u7247_20220323172108\" src=\"https:\/\/www.moldesigner.com\/wp-content\/uploads\/2016\/11\/\u5fae\u4fe1\u56fe\u7247_20220323172108.png\" data-orig-src=\"http:\/\/www.moldesigner.com\/wp-content\/uploads\/2016\/11\/\u5fae\u4fe1\u56fe\u7247_20220323172108.png\" alt class=\"lazyload img-responsive wp-image-4777\" srcset=\"data:image\/svg+xml,%3Csvg%20xmlns%3D%27http%3A%2F%2Fwww.w3.org%2F2000%2Fsvg%27%20width%3D%27661%27%20height%3D%27581%27%20viewBox%3D%270%200%20661%20581%27%3E%3Crect%20width%3D%27661%27%20height%3D%27581%27%20fill-opacity%3D%220%22%2F%3E%3C%2Fsvg%3E\" data-srcset=\"https:\/\/www.moldesigner.com\/wp-content\/uploads\/2016\/11\/\u5fae\u4fe1\u56fe\u7247_20220323172108-200x176.png 200w, https:\/\/www.moldesigner.com\/wp-content\/uploads\/2016\/11\/\u5fae\u4fe1\u56fe\u7247_20220323172108-400x352.png 400w, https:\/\/www.moldesigner.com\/wp-content\/uploads\/2016\/11\/\u5fae\u4fe1\u56fe\u7247_20220323172108-600x527.png 600w, https:\/\/www.moldesigner.com\/wp-content\/uploads\/2016\/11\/\u5fae\u4fe1\u56fe\u7247_20220323172108.png 661w\" data-sizes=\"auto\" data-orig-sizes=\"(max-width: 1024px) 100vw, (max-width: 640px) 100vw, 661px\" \/><\/span><\/div><div class=\"fusion-text fusion-text-6\" style=\"--awb-text-transform:none;\"><p style=\"text-align: center;\"><strong>03\u00a0 <\/strong><strong>\u53ef\u8bbf\u95ee\u7684\u7ed3\u679c<\/strong><\/p>\n<section style=\"text-align: left;\">\u5bf9\u751f\u6210\u7684\u5316\u5408\u7269\u91cd\u65b0\u5bf9\u63a5\uff0c\u8bc4\u4f30\u7ed3\u5408\u6a21\u5f0f\uff0c\u5e76\u8fc7\u6ee4\u6389\u6027\u80fd\u4e0d\u4f73\u7684\u5316\u5408\u7269\u540e\uff0c\u5316\u5b66\u7a7a\u95f4\u5bf9\u63a5\u6700\u7ec8\u5448\u73b0\u4e00\u7ec4\u53ef\u80fd\u4e0e\u9776\u6807\u7ed3\u5408\u7684\u5316\u5408\u7269\u3002 <strong>\u7531\u4e8e\u662f\u5e94\u7528\u5316\u5b66\u53cd\u5e94\u89c4\u5219\u6765\u521b\u5efa\u5316\u5b66\u7a7a\u95f4\uff0c\u56e0\u6b64\u70ed\u95e8\u5019\u9009\u5316\u5408\u7269\u5177\u6709\u5f88\u9ad8\u7684\u53ef\u5408\u6210\u6027<\/strong>\u3002<\/section>\n<p style=\"text-align: left;\">\u540c\u65f6\uff0cBiosolveIT \u548c\u4e16\u754c\u4e0a\u8457\u540d\u7684\u5316\u5408\u7269\u5236\u9020\u5546\u5408\u4f5c\u6253\u9020\u4e86\u7cfb\u5217\u5546\u4e1a\u5316\u5b66\u7a7a\u95f4\uff0c\u5982 Eniname \u7684 Real Space\uff08227\u4ebf\uff09\u548c\u836f\u660e\u5eb7\u5fb7\u7684 GalaXi\uff0821\u4ebf\uff09\u7b49\uff0c\u7528\u6237\u53ef\u76f4\u63a5\u641c\u7d22\u5b9a\u5236\u7684\u5316\u5408\u7269\u3002 Eniname \u4fdd\u8bc1 4-6 \u5468\u5185\u4ea4\u8d27\uff0c\u4e14\u5408\u6210\u6210\u529f\u7387\u5728 80 %\u4ee5\u4e0a\uff0c\u5408\u6210\u4e0d\u51fa\u7684\u5316\u5408\u7269\u4e0d\u6536\u8d39\u7b49\u3002<\/p>\n<\/div><div class=\"fusion-image-element \" style=\"text-align:center;--awb-caption-title-font-family:var(--h2_typography-font-family);--awb-caption-title-font-weight:var(--h2_typography-font-weight);--awb-caption-title-font-style:var(--h2_typography-font-style);--awb-caption-title-size:var(--h2_typography-font-size);--awb-caption-title-transform:var(--h2_typography-text-transform);--awb-caption-title-line-height:var(--h2_typography-line-height);--awb-caption-title-letter-spacing:var(--h2_typography-letter-spacing);\"><span class=\" fusion-imageframe imageframe-none imageframe-7 hover-type-none\"><img decoding=\"async\" width=\"708\" height=\"520\" title=\"\u5fae\u4fe1\u56fe\u7247_20220323172147\" src=\"https:\/\/www.moldesigner.com\/wp-content\/uploads\/2016\/11\/\u5fae\u4fe1\u56fe\u7247_20220323172147.png\" data-orig-src=\"http:\/\/www.moldesigner.com\/wp-content\/uploads\/2016\/11\/\u5fae\u4fe1\u56fe\u7247_20220323172147.png\" alt class=\"lazyload img-responsive wp-image-4778\" srcset=\"data:image\/svg+xml,%3Csvg%20xmlns%3D%27http%3A%2F%2Fwww.w3.org%2F2000%2Fsvg%27%20width%3D%27708%27%20height%3D%27520%27%20viewBox%3D%270%200%20708%20520%27%3E%3Crect%20width%3D%27708%27%20height%3D%27520%27%20fill-opacity%3D%220%22%2F%3E%3C%2Fsvg%3E\" data-srcset=\"https:\/\/www.moldesigner.com\/wp-content\/uploads\/2016\/11\/\u5fae\u4fe1\u56fe\u7247_20220323172147-200x147.png 200w, https:\/\/www.moldesigner.com\/wp-content\/uploads\/2016\/11\/\u5fae\u4fe1\u56fe\u7247_20220323172147-400x294.png 400w, https:\/\/www.moldesigner.com\/wp-content\/uploads\/2016\/11\/\u5fae\u4fe1\u56fe\u7247_20220323172147-600x441.png 600w, https:\/\/www.moldesigner.com\/wp-content\/uploads\/2016\/11\/\u5fae\u4fe1\u56fe\u7247_20220323172147.png 708w\" data-sizes=\"auto\" data-orig-sizes=\"(max-width: 1024px) 100vw, (max-width: 640px) 100vw, 708px\" \/><\/span><\/div><div class=\"fusion-text fusion-text-7\" style=\"--awb-text-transform:none;\"><section><strong>\u76ee\u524d\uff0c\u767e\u4ebf\u7ea7\u5316\u5408\u7a7a\u95f4\u7684\u76f8\u4f3c\u6027\u68c0\u7d22\u53ef\u4ee5\u5728infiniSee\u4e2d\u5b8c\u6210\u3002\u767e\u4ebf\u7ea7\u5316\u5b66\u7a7a\u95f4\u7684\u865a\u62df\u7b5b\u9009\u6682\u65f6\u53ea\u63d0\u4f9b\u670d\u52a1\uff0c\u8fd8\u6ca1\u6709\u96c6\u6210\u5728\u6211\u4eec\u7684\u5de5\u4e1a\u5316\u836f\u7269\u8bbe\u8ba1 SeeSAR \u4e2d\uff0c\u4f46\u662f\u6211\u4eec\u6b63\u5728\u52aa\u529b\u5b9e\u73b0\u3002\u4e0d\u4e45\u7684\u672a\u6765\uff0c\u865a\u62df\u7b5b\u9009\u4f1a\u8fce\u6765\u4e00\u573a\u9769\u547d\u98ce\u66b4\uff0c\u836f\u7269\u7814\u53d1\u7684\u8fdb\u5ea6\u4e5f\u4f1a\u6781\u5927\u7684\u63a8\u8fdb\u3002<\/strong><\/section>\n<section><strong>\u00a0 \u53c2\u8003\u8d44\u6599\u00a0\u00a0<\/strong><\/section>\n<p>[1]. https:\/\/www.nature.com\/articles\/s41586-021-04220-9<\/p>\n<p>[2]. https:\/\/www.biosolveit.de\/chemical-space-docking\/<\/p>\n<p>[3]. https:\/\/enamine.net\/compound-collections\/real-compounds\/real-space-navigator<\/p>\n<\/div><\/div><\/div><\/div><\/div>\n","protected":false},"excerpt":{"rendered":"<p>\u5316\u5b66\u7a7a\u95f4\u5bf9\u63a5\uff08Chemical Space Docking\uff09\u7684\u57fa\u672c\u6982\u5ff5<\/p>\n","protected":false},"author":2,"featured_media":4774,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[70,74],"tags":[],"class_list":["post-3858","post","type-post","status-publish","format-standard","has-post-thumbnail","hentry","category-latest-publications","category-74"],"_links":{"self":[{"href":"https:\/\/www.moldesigner.com\/index.php?rest_route=\/wp\/v2\/posts\/3858","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.moldesigner.com\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.moldesigner.com\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.moldesigner.com\/index.php?rest_route=\/wp\/v2\/users\/2"}],"replies":[{"embeddable":true,"href":"https:\/\/www.moldesigner.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=3858"}],"version-history":[{"count":21,"href":"https:\/\/www.moldesigner.com\/index.php?rest_route=\/wp\/v2\/posts\/3858\/revisions"}],"predecessor-version":[{"id":4781,"href":"https:\/\/www.moldesigner.com\/index.php?rest_route=\/wp\/v2\/posts\/3858\/revisions\/4781"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/www.moldesigner.com\/index.php?rest_route=\/wp\/v2\/media\/4774"}],"wp:attachment":[{"href":"https:\/\/www.moldesigner.com\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=3858"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.moldesigner.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=3858"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.moldesigner.com\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=3858"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}