{"id":41134,"date":"2023-03-09T23:15:20","date_gmt":"2023-03-09T15:15:20","guid":{"rendered":"https:\/\/swarma.org\/?p=41134"},"modified":"2023-03-09T23:15:20","modified_gmt":"2023-03-09T15:15:20","slug":"nat-commun-%e9%80%9f%e9%80%92%ef%bc%9a%e5%9b%be%e7%a5%9e%e7%bb%8f%e7%bd%91%e7%bb%9c%e9%a2%84%e6%b5%8b%e5%8d%95%e4%b8%aa%e8%9b%8b%e7%99%bd%e8%b4%a8%e7%bb%93%e6%9e%84%e4%b8%ad%e9%9a%90%e8%97%8f","status":"publish","type":"post","link":"https:\/\/swarma.org\/?p=41134","title":{"rendered":"Nat. Commun. \u901f\u9012\uff1a\u56fe\u795e\u7ecf\u7f51\u7edc\u9884\u6d4b\u5355\u4e2a\u86cb\u767d\u8d28\u7ed3\u6784\u4e2d\u9690\u85cf\u53e3\u888b\u7684\u4f4d\u7f6e"},"content":{"rendered":"
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\u8bba\u6587\u9898\u76ee\uff1a<\/span>Predicting locations of cryptic pockets from single protein structures using the PocketMiner graph neural network<\/span><\/section>\n
\u8bba\u6587\u6765\u6e90\uff1aNature Communications<\/em><\/span><\/section>\n
\u8bba\u6587\u94fe\u63a5\uff1ahttps:\/\/www.nature.com\/articles\/s41467-023-36699-3<\/span><\/section>\n<\/section>\n<\/section>\n<\/section>\n<\/blockquote>\n

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\u86cb\u767d\u8d28\u7ed3\u6784\u7684\u6ce2\u52a8\u7ecf\u5e38\u5bfc\u81f4\u9690\u85cf\u53e3\u888b<\/span>\uff08cryptic pockets\uff09<\/span>\u7684\u5f62\u6210\uff0c\u8fd9\u4e9b\u9690\u85cf\u53e3\u888b\u4f7f\u5f97\u86cb\u767d\u8d28\u4e2d\u5b58\u5728\u8bb8\u591a\u53ef\u4ee5\u548c\u836f\u7269\u7ed3\u5408\u7684\u4f4d\u70b9\uff0c\u8fd9\u4e9b\u4f4d\u70b9\u5728\u5b9e\u9a8c\u63a7\u5236\u7684\u60c5\u51b5\u4e0b\u5e76\u4e0d\u660e\u663e\u3002\u4ece\u836f\u7269\u5f00\u53d1\u7684\u89d2\u5ea6\u6765\u770b\uff0c\u7784\u51c6\u8fd9\u4e9b\u795e\u79d8\u7684\u53e3\u888b\u63d0\u4f9b\u4e86\u8bb8\u591a\u5438\u5f15\u4eba\u7684\u673a\u4f1a\u3002\u7136\u800c\uff0c\u8bc6\u522b\u9690\u85cf\u53e3\u888b\u662f\u4e00\u9879\u7f13\u6162\u4e14\u8270\u5de8\u7684\u5de5\u4f5c\uff0c\u9700\u8981\u82b1\u8d39\u5927\u91cf\u4eba\u529b\u7269\u529b\u3002\u51c6\u786e\u800c\u5feb\u901f\u5730\u9884\u6d4b\u9690\u85cf\u53e3\u888b\u662f\u5426\u80fd\u4ece\u7ed3\u6784\u4e2d\u5f62\u6210\uff0c\u4ee5\u53ca\u5b83\u4eec\u53ef\u80fd\u5728\u54ea\u91cc\u5f62\u6210\uff0c\u5c06\u5927\u5927\u52a0\u5feb\u5bf9\u53ef\u7528\u836f\u7684\u53e3\u888b\u7684\u641c\u7d22\u3002<\/span><\/section>\n

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\u8fd9\u7bc7\u53d1\u8868\u4e8e Nature Communications <\/em>\u7684\u6587\u7ae0\u4ecb\u7ecd\u4e86\u4e00\u4e2a\u7ecf\u8fc7\u8bad\u7ec3\u7684\u56fe\u795e\u7ecf\u7f51\u7edc\uff0cPocketMiner\uff0c\u7528\u4e8e\u9884\u6d4b\u5728\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u4e2d\u53e3\u888b\u53ef\u80fd\u6253\u5f00\u7684\u4f4d\u7f6e\u3002\u5c06 PocketMiner \u5e94\u7528\u4e8e\u5b9e\u9a8c\u786e\u8ba4\u8fc7\u768439\u4e2a\u65b0\u9690\u85cf\u53e3\u888b\u6570\u636e\u96c6\u7684\u5355\u4e2a\u7ed3\u6784\uff0c\u8bc1\u660e\u4e86\u5b83\u51c6\u786e\u8bc6\u522b\u9690\u85cf\u53e3\u888b<\/span>\uff08ROC-AUC: 0.87\uff09<\/span>\u7684\u901f\u5ea6\u6bd4\u73b0\u6709\u65b9\u6cd5\u5feb1000\u500d\u3002\u4f5c\u8005\u5728\u6574\u4e2a\u4eba\u7c7b\u86cb\u767d\u8d28\u7ec4\u4e2d\u5e94\u7528 PocketMiner\uff0c\u9884\u6d4b\u7684\u53e3\u888b\u5728\u6a21\u62df\u4e2d\u6253\u5f00\u4e86\u3002\u8fd9\u8868\u660e\u6839\u636e\u73b0\u6709\u7ed3\u6784\u88ab\u8ba4\u4e3a\u7f3a\u4e4f\u53e3\u888b\u7684\u4e00\u534a\u4ee5\u4e0a\u7684\u86cb\u767d\u8d28\u53ef\u80fd\u5305\u542b\u9690\u85cf\u7684\u53e3\u888b\uff0c\u6781\u5927\u5730\u6269\u5c55\u4e86\u6f5c\u5728\u7684\u53ef\u7528\u836f\u7684\u86cb\u767d\u8d28\u7ec4\u3002<\/span><\/section>\n

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\u56fe1. PocketMine \u8fd0\u7528\u56fe\u795e\u7ecf\u7f51\u7edc\u6765\u9884\u6d4b\u9690\u85cf\u53e3\u888b\u7684\u5f62\u6210<\/span><\/section>\n

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\u590d\u6742\u79d1\u5b66\u6700\u65b0\u8bba\u6587<\/strong><\/p>\n<\/section>\n<\/section>\n<\/section>\n<\/section>\n

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\u96c6\u667a\u6591\u56fe\u9876\u520a\u8bba\u6587\u901f\u9012\u680f\u76ee\u4e0a\u7ebf\u4ee5\u6765\uff0c\u6301\u7eed\u6536\u5f55\u6765\u81eaNature\u3001Science<\/span>\u7b49\u9876\u520a\u7684\u6700\u65b0\u8bba\u6587\uff0c\u8ffd\u8e2a\u590d\u6742\u7cfb\u7edf\u3001\u7f51\u7edc\u79d1\u5b66\u3001\u8ba1\u7b97\u793e\u4f1a\u79d1\u5b66\u7b49\u9886\u57df\u7684\u524d\u6cbf\u8fdb\u5c55\u3002\u73b0\u5728\u6b63\u5f0f\u63a8\u51fa\u8ba2\u9605\u529f\u80fd\uff0c\u6bcf\u5468\u901a\u8fc7\u5fae\u4fe1\u670d\u52a1\u53f7\u300c\u6211\u7684\u96c6\u667a\u300d\u63a8\u9001\u8bba\u6587\u4fe1\u606f\u3002\u626b\u63cf\u4e0b\u65b9\u4e8c\u7ef4\u7801\u5373\u53ef\u4e00\u952e\u8ba2\u9605\uff1a<\/span>
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\u63a8\u8350\u9605\u8bfb<\/span><\/strong><\/strong><\/p>\n

1. <\/strong>\u7814\u7a76\u901f\u9012\uff1a\u56fe\u795e\u7ecf\u7f51\u7edc\u9884\u6d4b\u590d\u6742\u7f51\u7edc\u4e2d\u7684\u4f20\u64ad\u73b0\u8c61<\/a><\/strong><\/span><\/strong><\/strong><\/section>\n
2. <\/strong>Sci. Adv. \u901f\u9012\uff1a\u7ed3\u6784\u5df2\u77e5\u5fae\u751f\u7269\u7fa4\u843d\u57fa\u56e0\u63ed\u793a\u5851\u9020\u86cb\u767d\u8d28\u6f14\u5316\u7684\u9009\u62e9\u538b\u529b<\/a><\/strong><\/span><\/strong><\/strong><\/section>\n
3. <\/strong><\/strong>Nat. Struct. | \u65e8\u5728\u89e3\u6790\u4eba\u7c7b\u86cb\u767d\u8d28\u76f8\u4e92\u4f5c\u7528\u7ed3\u6784\u7684\u7f51\u7edc<\/a><\/strong><\/strong><\/span><\/strong><\/strong><\/section>\n
4. \u300a\u5f20\u6c5f\u00b7\u590d\u6742\u79d1\u5b66\u524d\u6cbf27\u8bb2\u300b\u5b8c\u6574\u4e0a\u7ebf\uff01<\/strong><\/a><\/strong><\/strong><\/strong><\/section>\n
5. \u6210\u4e3a\u96c6\u667aVIP\uff0c\u89e3\u9501\u5168\u7ad9\u8bfe\u7a0b\uff0f\u8bfb\u4e66\u4f1a<\/span><\/strong><\/a><\/strong><\/strong><\/strong><\/strong><\/section>\n
6. \u52a0\u5165\u96c6\u667a\uff0c\u4e00\u8d77\u590d\u6742\uff01<\/strong><\/a><\/strong><\/strong><\/strong><\/section>\n

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\u70b9\u51fb\u201c\u9605\u8bfb\u539f\u6587\u201d\uff0c\u8ffd\u8e2a\u590d\u6742\u79d1\u5b66\u9876\u520a\u8bba\u6587<\/strong><\/strong><\/span><\/strong><\/section>\n

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\u5173\u952e\u8bcd\uff1a\u56fe\u795e\u7ecf\u7f51\u7edc\uff0c\u86cb\u767d\u8d28\u7ed3\u6784\uff0c\u836f\u7269\u53d1\u73b0 \u8bba\u6587\u9898\u76ee\uff1aPredicting locations of cryptic pockets from single protein structures using the PocketMiner graph neural network \u8bba\u6587\u6765\u6e90\uff1aNatur…<\/p>\n","protected":false},"author":0,"featured_media":41128,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":[],"categories":[1],"tags":[],"special":[],"_links":{"self":[{"href":"https:\/\/swarma.org\/index.php?rest_route=\/wp\/v2\/posts\/41134"}],"collection":[{"href":"https:\/\/swarma.org\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/swarma.org\/index.php?rest_route=\/wp\/v2\/types\/post"}],"replies":[{"embeddable":true,"href":"https:\/\/swarma.org\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=41134"}],"version-history":[{"count":0,"href":"https:\/\/swarma.org\/index.php?rest_route=\/wp\/v2\/posts\/41134\/revisions"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/swarma.org\/index.php?rest_route=\/wp\/v2\/media\/41128"}],"wp:attachment":[{"href":"https:\/\/swarma.org\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=41134"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/swarma.org\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=41134"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/swarma.org\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=41134"},{"taxonomy":"special","embeddable":true,"href":"https:\/\/swarma.org\/index.php?rest_route=%2Fwp%2Fv2%2Fspecial&post=41134"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}