{"id":106636,"date":"2026-09-17T20:40:43","date_gmt":"2026-09-17T12:40:43","guid":{"rendered":"https:\/\/www.wsisp.com\/helps\/106636.html"},"modified":"2026-09-17T20:40:43","modified_gmt":"2026-09-17T12:40:43","slug":"cycpeptmpdb-%e7%8e%af%e8%82%bd%e8%86%9c%e6%b8%97%e9%80%8f%e6%80%a7%e7%ac%ac%e4%b8%80%e4%b8%aa%e7%bb%bc%e5%90%88%e6%95%b0%e6%8d%ae%e5%ba%93-%e4%bb%8e%e9%9b%b6%e6%90%ad%e5%bb%ba","status":"publish","type":"post","link":"https:\/\/www.wsisp.com\/helps\/106636.html","title":{"rendered":"CycPeptMPDB: \u73af\u80bd\u819c\u6e17\u900f\u6027\u7b2c\u4e00\u4e2a\u7efc\u5408\u6570\u636e\u5e93\u2014\u2014\u4ece\u96f6\u642d\u5efa\u5230\u672c\u5730\u5b9e\u6218"},"content":{"rendered":"<p>\u6458\u8981&#xff1a;CycPeptMPDB \u662f\u9996\u4e2a\u7cfb\u7edf\u6574\u5408\u73af\u80bd\u819c\u6e17\u900f\u6027\u5b9e\u9a8c\u6570\u636e\u7684\u516c\u5f00\u6570\u636e\u5e93&#xff0c;\u6536\u5f55 7,991 \u6761\u7ed3\u6784\u72ec\u7279\u73af\u80bd\u7684 8,466 \u6761\u6d4b\u91cf\u503c&#xff0c;\u8986\u76d6 56 \u4e2a\u6570\u636e\u6e90\u30014 \u79cd\u5b9e\u9a8c\u4f53\u7cfb\u4e0e 18 \u5e74\u8de8\u5ea6\u3002\u6570\u636e\u5e93\u4ee5 HELM \u7edf\u4e00\u73af\u80bd\u7ed3\u6784\u8868\u793a&#xff0c;\u901a\u8fc7\u7ed3\u6784\u53bb\u91cd\u5173\u8054\u540c\u4e00\u80bd\u7684\u591a\u6761\u6d4b\u91cf&#xff0c;\u5e76\u9884\u751f\u6210 3D \u6784\u8c61\u4e0e\u7ea6 200 \u4e2a\u5206\u5b50\u63cf\u8ff0\u7b26&#xff0c;\u652f\u6301\u68c0\u7d22\u3001\u6d4f\u89c8\u3001\u7edf\u8ba1\u4e0e\u591a\u7c92\u5ea6\u4e0b\u8f7d&#xff0c;\u4e3a\u73af\u80bd\u6e17\u900f\u6027\u9884\u6d4b\u6a21\u578b\u7684\u8bad\u7ec3\u63d0\u4f9b\u4e86\u5f00\u7bb1\u5373\u7528\u7684\u9ad8\u8d28\u91cf\u6570\u636e\u57fa\u7840\u3002<\/p>\n<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" alt=\"\" height=\"262\" src=\"https:\/\/www.wsisp.com\/helps\/wp-content\/uploads\/2026\/09\/20260917124042-6aabdfca1a45a.png\" width=\"500\" \/><\/p>\n<\/p>\n<p>\u505a\u73af\u80bd\u8bbe\u8ba1\u6700\u75db\u82e6\u7684\u4e0d\u662f\u6ca1\u6709 AI \u6a21\u578b&#xff0c;\u800c\u662f\u6ca1\u6709\u9ad8\u8d28\u91cf\u7684\u8bad\u7ec3\u6570\u636e\u3002 CycPeptMPDB \u6b63\u662f\u4e3a\u89e3\u51b3\u8fd9\u4e2a\u95ee\u9898\u800c\u751f\u7684\u2014\u2014\u5b83\u6536\u5f55\u4e86 7,991 \u6761\u7ed3\u6784\u72ec\u7279\u73af\u80bd\u7684 8,466 \u6761\u6e17\u900f\u6027\u6d4b\u91cf\u503c&#xff0c;\u8986\u76d6 56 \u4e2a\u6570\u636e\u6e90\u30014 \u79cd\u5b9e\u9a8c\u4f53\u7cfb\u3001\u8de8\u5ea6 18 \u5e74\u3002<\/p>\n<p>\u8bba\u6587: Li J, Yanagisawa K, Sugita M, et al. CycPeptMPDB: A Comprehensive Database of Membrane Permeability of Cyclic Peptides. J. Chem. Inf. Model. 2023, 63(7), 2240\u20132250. doi:10.1021\/acs.jcim.2c01573<\/p>\n<p>\u5b98\u7f51: http:\/\/cycpeptmpdb.com<\/p>\n<p>\u4f5c\u8005\u5355\u4f4d: \u4e1c\u4eac\u5de5\u4e1a\u5927\u5b66 Akiyama \u5b9e\u9a8c\u5ba4&#xff08;\u4e5f\u662f\u540e\u6765 EnsembleCycPerm \u7684\u4f5c\u8005\u56e2\u961f&#xff09;<\/p>\n<hr \/>\n<h3>\u4e00\u3001\u4e3a\u4ec0\u4e48\u9700\u8981\u4e00\u4e2a\u73af\u80bd\u4e13\u5c5e\u6570\u636e\u5e93&#xff1f;<\/h3>\n<p>\u73af\u80bd\u6b63\u5728\u6210\u4e3a&#034;\u4e0d\u53ef\u6210\u836f&#034;\u9776\u70b9\u7684\u7a81\u7834\u53e3\u2014\u2014\u5b83\u4eec\u80fd\u7ed3\u5408\u4f20\u7edf\u5c0f\u5206\u5b50\u65e0\u6cd5\u89e6\u53ca\u7684\u7ec6\u80de\u5185\u86cb\u767d-\u86cb\u767d\u76f8\u4e92\u4f5c\u7528\u754c\u9762&#xff0c;\u53c8\u6bd4\u6297\u4f53\u4fbf\u5b9c\u4e14\u53ef\u5408\u6210\u3002<\/p>\n<p>\u4f46\u73af\u80bd\u6709\u4e00\u4e2a\u81f4\u547d\u5f31\u70b9&#xff1a;\u819c\u6e17\u900f\u6027\u5dee\u3002<\/p>\n<p>\u636e\u7edf\u8ba1&#xff0c;\u5927\u7ea6 80% \u7684\u75be\u75c5\u76f8\u5173\u4eba\u7c7b\u86cb\u767d&#xff08;\u5305\u62ec\u80de\u5185 PPI&#xff09;\u4e0d\u80fd\u88ab\u4f20\u7edf\u5c0f\u5206\u5b50\u6216\u6297\u4f53\u836f\u7269\u9776\u5411\u2014\u2014\u73af\u80bd\u662f\u5c11\u6709\u7684\u80fd\u586b\u8865\u8fd9\u4e2a\u7a7a\u767d\u7684\u5206\u5b50\u7c7b\u578b\u3002<\/p>\n<p>\u8981\u9884\u6d4b\u548c\u4f18\u5316\u73af\u80bd\u7684\u819c\u6e17\u900f\u6027&#xff0c;\u5c31\u9700\u8981\u5927\u91cf\u7684\u5b9e\u9a8c\u6570\u636e\u6765\u8bad\u7ec3\u6a21\u578b\u3002\u4f46\u5728\u6b64\u4e4b\u524d&#xff1a;<\/p>\n<ul>\n<li>\u6570\u636e\u5206\u6563\u5728\u51e0\u5341\u7bc7\u8bba\u6587\u91cc&#xff0c;\u683c\u5f0f\u4e0d\u7edf\u4e00<\/li>\n<li>\u73af\u80bd\u7684\u7ed3\u6784\u8868\u793a\u6ca1\u6709\u7edf\u4e00\u6807\u51c6&#xff08;SMILES \u4e0d\u591f\u76f4\u89c2&#xff0c;\u6c28\u57fa\u9178\u5e8f\u5217\u65e0\u6cd5\u53cd\u6620\u73af\u5316\u62d3\u6251&#xff09;<\/li>\n<li>\u540c\u4e00\u73af\u80bd\u5728\u4e0d\u540c\u6587\u732e\u4e2d\u53ef\u80fd\u6709\u591a\u4e2a\u540d\u79f0&#xff0c;\u53bb\u91cd\u56f0\u96be<\/li>\n<li>3D \u6784\u8c61\u7f3a\u5931&#xff0c;\u65e0\u6cd5\u76f4\u63a5\u7528\u4e8e\u57fa\u4e8e\u7ed3\u6784\u7684\u8ba1\u7b97<\/li>\n<\/ul>\n<p>CycPeptMPDB \u662f\u7b2c\u4e00\u4e2a\u7cfb\u7edf\u89e3\u51b3\u8fd9\u4e9b\u95ee\u9898\u7684\u516c\u5f00\u6570\u636e\u5e93\u3002<\/p>\n<hr \/>\n<h3>\u4e8c\u3001\u6570\u636e\u89c4\u6a21&#xff1a;\u5230\u5e95\u6709\u591a\u5927&#xff1f;<\/h3>\n<h4 id=\"21-\">2.1 \u603b\u4f53\u7edf\u8ba1<\/h4>\n<table>\n<tr>\u6307\u6807\u6570\u503c<\/tr>\n<tbody>\n<tr>\n<td>\u603b\u6761\u76ee\u6570<\/td>\n<td>8,466<\/td>\n<\/tr>\n<tr>\n<td>\u7ed3\u6784\u72ec\u7279\u73af\u80bd<\/td>\n<td>7,991<\/td>\n<\/tr>\n<tr>\n<td>\u6570\u636e\u6765\u6e90<\/td>\n<td>56 \u4e2a&#xff08;45 \u7bc7\u8bba\u6587 &#043; 2 \u9879\u4e13\u5229&#xff0c;\u90e8\u5206\u8bba\u6587\u542b\u591a\u6279\u6570\u636e&#xff09;<\/td>\n<\/tr>\n<tr>\n<td>\u8986\u76d6\u5e74\u4efd<\/td>\n<td>2006\u20132024<\/td>\n<\/tr>\n<tr>\n<td>\u5355\u4f53\u957f\u5ea6\u8303\u56f4<\/td>\n<td>2\u201315 \u6b8b\u57fa&#xff08;\u5747\u503c 8.4&#xff09;<\/td>\n<\/tr>\n<tr>\n<td>\u6e17\u900f\u6027\u6d4b\u91cf\u603b\u6570<\/td>\n<td>8,466 \u6761<\/td>\n<\/tr>\n<tr>\n<td>\u5b9e\u9a8c\u4f53\u7cfb<\/td>\n<td>PAMPA\u3001Caco-2\u3001MDCK\u3001RRCK<\/td>\n<\/tr>\n<tr>\n<td>\u5206\u5b50\u5f62\u72b6<\/td>\n<td>Circle (5,530) &#043; Lariat (2,936)<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<h4 id=\"22-\">2.2 \u6e17\u900f\u6027\u5206\u5e03<\/h4>\n<p>\u4ee5 logPexp &#061; \u22126.0&#xff08;\u5373 1.0\u00d710\u207b\u2076 cm\/s&#xff09;\u4e3a\u754c&#xff1a;<\/p>\n<table>\n<tr>\u5206\u7c7b\u6570\u91cf\u5360\u6bd4<\/tr>\n<tbody>\n<tr>\n<td>\u9ad8\u6e17\u900f\u6027 (\u2265 \u22126.0)<\/td>\n<td>5,402<\/td>\n<td>63.8%<\/td>\n<\/tr>\n<tr>\n<td>\u4f4e\u6e17\u900f\u6027 (&lt; \u22126.0)<\/td>\n<td>3,064<\/td>\n<td>36.2%<\/td>\n<\/tr>\n<tr>\n<td>\u8303\u56f4<\/td>\n<td>\u221210.00 ~ \u22123.90<\/td>\n<td><\/td>\n<\/tr>\n<tr>\n<td>\u5747\u503c<\/td>\n<td>\u22125.96<\/td>\n<td><\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<p>\u6ce8&#xff1a;\u68c0\u6d4b\u9650\u4ee5\u4e0b\u7684\u80bd\u7edf\u4e00\u8d4b\u503c\u4e3a \u221210.0&#xff0c;\u5728\u80bd\u8be6\u60c5\u9875\u6709\u6807\u6ce8\u3002<\/p>\n<h4 id=\"23-\">2.3 \u5e74\u4efd\u5206\u5e03<\/h4>\n<table>\n<tr>\u5e74\u4efd\u6761\u76ee\u6570\u91cc\u7a0b\u7891\u4e8b\u4ef6<\/tr>\n<tbody>\n<tr>\n<td>2006\u20132015<\/td>\n<td>1,106<\/td>\n<td>\u65e9\u671f\u96f6\u661f\u6d4b\u91cf<\/td>\n<\/tr>\n<tr>\n<td>2016\u20132019<\/td>\n<td>1,287<\/td>\n<td>\u73af\u80bd\u836f\u7269\u6982\u5ff5\u5174\u8d77<\/td>\n<\/tr>\n<tr>\n<td>2020<\/td>\n<td>3,206<\/td>\n<td>Townsend \u5927\u89c4\u6a21\u6570\u636e\u96c6<\/td>\n<\/tr>\n<tr>\n<td>2021<\/td>\n<td>1,617<\/td>\n<td>Kelly \u6570\u636e\u96c6<\/td>\n<\/tr>\n<tr>\n<td>2022\u20132024<\/td>\n<td>1,250<\/td>\n<td>\u6301\u7eed\u8865\u5145<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<p>2020 \u5e74\u662f\u4e00\u4e2a\u7206\u53d1\u70b9\u2014\u2014\u4ec5 Townsend \u548c Kelly \u4e24\u4e2a\u6570\u636e\u6e90\u5c31\u8d21\u732e\u4e86\u603b\u91cf\u7684 54%\u3002<\/p>\n<h4 id=\"24- -top-10\">2.4 \u4e3b\u8981\u6570\u636e\u6e90 Top 10<\/h4>\n<table>\n<tr>\u6570\u636e\u6e90\u6761\u76ee\u6570\u5360\u6bd4<\/tr>\n<tbody>\n<tr>\n<td>2020_Townsend<\/td>\n<td>3,086<\/td>\n<td>36.5%<\/td>\n<\/tr>\n<tr>\n<td>2021_Kelly<\/td>\n<td>1,519<\/td>\n<td>17.9%<\/td>\n<\/tr>\n<tr>\n<td>2013_CHUGAI<\/td>\n<td>878<\/td>\n<td>10.4%<\/td>\n<\/tr>\n<tr>\n<td>2016_Furukawa<\/td>\n<td>688<\/td>\n<td>8.1%<\/td>\n<\/tr>\n<tr>\n<td>2023_Ohta<\/td>\n<td>584<\/td>\n<td>6.9%<\/td>\n<\/tr>\n<tr>\n<td>2018_CHUGAI<\/td>\n<td>374<\/td>\n<td>4.4%<\/td>\n<\/tr>\n<tr>\n<td>2024_Faris<\/td>\n<td>234<\/td>\n<td>2.8%<\/td>\n<\/tr>\n<tr>\n<td>2022_Bhardwaj<\/td>\n<td>136<\/td>\n<td>1.6%<\/td>\n<\/tr>\n<tr>\n<td>2018_Naylor<\/td>\n<td>81<\/td>\n<td>1.0%<\/td>\n<\/tr>\n<tr>\n<td>2015_Wang<\/td>\n<td>62<\/td>\n<td>0.7%<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<hr \/>\n<h3>\u4e09\u3001\u6570\u636e\u5e93\u7684\u6838\u5fc3\u8bbe\u8ba1<\/h3>\n<h4 id=\"31-helm-\">3.1 HELM \u5e8f\u5217\u8868\u793a\u2014\u2014\u73af\u80bd\u7684&#034;\u7edf\u4e00\u8bed\u8a00&#034;<\/h4>\n<p>\u8fd9\u662f CycPeptMPDB \u6700\u91cd\u8981\u7684\u8bbe\u8ba1\u9009\u62e9\u4e4b\u4e00\u3002<\/p>\n<p>\u95ee\u9898&#xff1a;\u73af\u80bd\u6bd4\u5c0f\u5206\u5b50\u5927&#xff0c;SMILES \u867d\u7136\u7cbe\u786e\u4f46\u53ef\u8bfb\u6027\u5dee&#xff1b;\u4f20\u7edf\u6c28\u57fa\u9178\u4e09\u5b57\u6bcd\u7801\u53c8\u65e0\u6cd5\u8868\u793a\u975e\u5929\u7136\u6c28\u57fa\u9178\u548c\u73af\u5316\u62d3\u6251\u3002<\/p>\n<p>\u65b9\u6848&#xff1a;\u91c7\u7528 HELM&#xff08;Hierarchical Editing Language for Macromolecules&#xff09;\u2014\u2014\u4e00\u79cd\u7531 Pistoia Alliance \u7ef4\u62a4\u7684\u5927\u5206\u5b50\u8868\u793a\u6807\u51c6\u3002<\/p>\n<p>HELM \u5206\u56db\u4e2a\u5c42\u7ea7&#xff1a;<\/p>\n<p>Complex Polymer  \u2192  \u6574\u4e2a\u591a\u7ec4\u5206\u5927\u5206\u5b50&#xff08;\u5982 ADC&#xff09;<br \/>\n  \u2514\u2500 Simple Polymer \u2192 \u5355\u4e00\u805a\u5408\u7269\u94fe<br \/>\n       \u2514\u2500 Monomer \u2192 \u5355\u4f53\u6b8b\u57fa<br \/>\n            \u2514\u2500 Atom \u2192 \u539f\u5b50<\/p>\n<p>\u5bf9\u4e8e\u73af\u80bd&#xff0c;HELM \u7528 PEPTIDE1{X.Y.Z}$$$$V2.0 \u7684\u683c\u5f0f\u63cf\u8ff0&#xff1a;<\/p>\n<ul>\n<li>X.Y.Z \u6807\u8bb0\u73af\u5316\u4f4d\u7f6e&#xff08;\u5982 1 \u53f7\u4f4d\u548c 12 \u53f7\u4f4d\u4e4b\u95f4\u6210\u73af&#xff09;<\/li>\n<li>\u6bcf\u4e2a\u5355\u4f53\u7528\u65b9\u62ec\u53f7\u5305\u88f9&#xff0c;\u975e\u5929\u7136\u6c28\u57fa\u9178\u6709\u552f\u4e00 ID&#xff08;\u5982 [dP] &#061; D-Proline, [MeA] &#061; N-Methyl-Alanine&#xff09;<\/li>\n<\/ul>\n<p>\u8fd9\u79cd\u8868\u793a\u6cd5\u6bd4 SMILES \u76f4\u89c2&#xff0c;\u6bd4\u4f20\u7edf\u5e8f\u5217\u66f4\u7cbe\u786e&#xff0c;\u800c\u4e14\u53ef\u76f4\u63a5\u7528\u4e8e\u5e8f\u5217\u5efa\u6a21&#xff08;\u5982\u540e\u6765\u7684 HELM-BERT&#xff09;\u3002<\/p>\n<h4 id=\"32-\">3.2 \u53bb\u91cd\u7b56\u7565\u2014\u2014\u540c\u4e00\u80bd\u7684\u591a\u6761\u6d4b\u91cf\u5982\u4f55\u5173\u8054&#xff1f;<\/h4>\n<p>\u540c\u4e00\u4e2a\u73af\u80bd\u53ef\u80fd\u5728\u4e0d\u540c\u6587\u732e\u4e2d\u88ab\u4e0d\u540c\u8bfe\u9898\u7ec4\u6d4b\u91cf\u8fc7\u591a\u6b21\u3002CycPeptMPDB \u505a\u4e86\u4e24\u5c42\u53bb\u91cd&#xff1a;<\/p>\n<table>\n<tr>\u5b57\u6bb5\u542b\u4e49<\/tr>\n<tbody>\n<tr>\n<td>Structurally_Unique_ID<\/td>\n<td>\u7ed3\u6784\u552f\u4e00 ID\u2014\u2014\u76f8\u540c SMILES &#061; \u76f8\u540c ID<\/td>\n<\/tr>\n<tr>\n<td>Same_Peptides_ID<\/td>\n<td>\u6307\u5411\u6240\u6709\u91cd\u590d\u6d4b\u91cf\u7684\u6761\u76ee ID \u5217\u8868<\/td>\n<\/tr>\n<tr>\n<td>Same_Peptides_Permeability<\/td>\n<td>\u5bf9\u5e94\u7684\u591a\u4e2a\u6d4b\u91cf\u503c<\/td>\n<\/tr>\n<tr>\n<td>Same_Peptides_Assay<\/td>\n<td>\u5bf9\u5e94\u7684\u5b9e\u9a8c\u4f53\u7cfb<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<p>\u4f8b\u5982 Cyclosporine A&#xff08;CsA&#xff09;\u5728 8 \u7bc7\u4e0d\u540c\u6587\u732e\u4e2d\u88ab\u6d4b\u91cf\u8fc7&#xff0c;\u4f46\u53ea\u6709\u4e00\u4e2a Structurally_Unique_ID\u3002\u8fd9\u6837\u7528\u6237\u65e2\u4e0d\u4f1a\u91cd\u590d\u8ba1\u6570&#xff0c;\u53c8\u80fd\u8ffd\u6eaf\u539f\u59cb\u6587\u732e\u95f4\u7684\u6d4b\u91cf\u5dee\u5f02\u3002<\/p>\n<h4 id=\"33-3d-\">3.3 3D \u6784\u8c61\u9884\u751f\u6210<\/h4>\n<p>\u6bcf\u6761\u73af\u80bd\u90fd\u9884\u751f\u6210\u4e86 3D \u7ed3\u6784&#xff1a;<\/p>\n<li>RDKit ETKDG \u751f\u6210 5,000 \u4e2a\u521d\u59cb\u6784\u8c61<\/li>\n<li>RMSD \u2264 1.0 \u00c5 \u7684\u53bb\u91cd<\/li>\n<li>UFF \u529b\u573a\u4f18\u5316<\/li>\n<li>\u53d6\u80fd\u91cf\u6700\u4f4e\u6784\u8c61<\/li>\n<p>\u540c\u65f6\u5728 2024 \u5e74\u66f4\u65b0\u4e2d\u65b0\u589e\u4e86&#xff1a;<\/p>\n<ul>\n<li>\u6c34\u76f8\u4e2d\u7684\u4ee3\u8868\u6027\u6784\u8c61 &#043; 3D-PSA<\/li>\n<li>\u6c2f\u4eff\u76f8\u4e2d\u7684\u4ee3\u8868\u6027\u6784\u8c61 &#043; 3D-PSA&#xff08;\u57fa\u4e8e GFN2-xTB \u5feb\u901f QM \u65b9\u6cd5\u8bc4\u5206\u9009\u53d6&#xff09;<\/li>\n<\/ul>\n<p>\u8fd9\u610f\u5473\u7740\u7528\u6237\u4e0d\u9700\u8981\u4ece\u5934\u8dd1\u6784\u8c61\u641c\u7d22\u5c31\u80fd\u76f4\u63a5\u5f00\u59cb\u57fa\u4e8e\u7ed3\u6784\u7684\u8ba1\u7b97&#xff08;\u5982\u5bf9\u63a5\u3001MD \u6a21\u62df&#xff09;\u3002<\/p>\n<h4 id=\"34-\">3.4 \u9884\u8ba1\u7b97\u5206\u5b50\u63cf\u8ff0\u7b26<\/h4>\n<p>\u6570\u636e\u5e93\u76f4\u63a5\u5e26 ~200 \u4e2a RDKit \u5206\u5b50\u63cf\u8ff0\u7b26&#xff0c;\u6db5\u76d6&#xff1a;<\/p>\n<ul>\n<li>\u7406\u5316\u6027\u8d28&#xff1a;MolWt\u3001MolLogP\u3001TPSA\u3001Fsp\u00b3<\/li>\n<li>\u62d3\u6251\u6307\u6570&#xff1a;Chi \u7cfb\u5217\u3001Kappa \u7cfb\u5217\u3001BalabanJ\u3001BertzCT<\/li>\n<li>\u7535\u8377\u76f8\u5173&#xff1a;MaxPartialCharge\u3001MinPartialCharge<\/li>\n<li>EState\/VSA \u63cf\u8ff0\u7b26&#xff1a;SlogP_VSA\u3001SMR_VSA\u3001PEOE_VSA\u3001EState_VSA<\/li>\n<li>\u529f\u80fd\u56e2\u8ba1\u6570&#xff1a;fr_amide\u3001fr_benzene\u3001fr_halogen \u7b49 60&#043; \u4e2a<\/li>\n<li>\u4e3b\u6210\u5206&#xff1a;PC1\u3001PC2&#xff08;\u6765\u81ea\u6574\u4f53\u63cf\u8ff0\u7b26\u77e9\u9635\u7684 PCA \u964d\u7ef4&#xff09;<\/li>\n<\/ul>\n<p>\u5bf9\u4e8e\u673a\u5668\u5b66\u4e60\u7528\u6237&#xff0c;\u8fd9\u610f\u5473\u7740\u6570\u636e\u4e0b\u8f7d\u540e\u57fa\u672c\u53ef\u4ee5\u76f4\u63a5\u5582\u6a21\u578b&#xff0c;\u7701\u53bb\u4e86\u4ece SMILES \u91cd\u65b0\u8ba1\u7b97\u6240\u6709\u63cf\u8ff0\u7b26\u7684\u6b65\u9aa4\u3002<\/p>\n<hr \/>\n<h3>\u56db\u3001\u7f51\u7ad9\u529f\u80fd\u2014\u2014\u4e0d\u53ea\u662f\u4e0b\u8f7d\u94fe\u63a5<\/h3>\n<p>CycPeptMPDB \u662f\u4e00\u4e2a\u4ea4\u4e92\u5f0f Web \u5e94\u7528&#xff0c;\u4e0d\u53ea\u662f FTP \u4e0b\u8f7d\u7ad9\u3002<\/p>\n<h4 id=\"41- home-page\">4.1 \u68c0\u7d22\u9762\u677f&#xff08;Home Page&#xff09;<\/h4>\n<p>\u652f\u6301\u591a\u6761\u4ef6\u7ec4\u5408\u7b5b\u9009&#xff1a;<\/p>\n<table>\n<tr>\u7b5b\u9009\u9879\u8bf4\u660e<\/tr>\n<tbody>\n<tr>\n<td>Publication Year<\/td>\n<td>\u6570\u636e\u6765\u6e90\u51fa\u7248\u5e74\u4efd<\/td>\n<\/tr>\n<tr>\n<td>Permeability<\/td>\n<td>\u6e17\u900f\u6027\u6570\u503c\u8303\u56f4<\/td>\n<\/tr>\n<tr>\n<td>Assay Type<\/td>\n<td>PAMPA \/ Caco-2 \/ MDCK \/ RRCK<\/td>\n<\/tr>\n<tr>\n<td>Original Name<\/td>\n<td>\u6587\u732e\u4e2d\u539f\u59cb\u540d\u79f0&#xff08;\u5982 &#034;Cyclosporine A&#034;&#xff09;<\/td>\n<\/tr>\n<tr>\n<td>Molecular Weight<\/td>\n<td>\u5206\u5b50\u91cf\u8303\u56f4<\/td>\n<\/tr>\n<tr>\n<td>Monomer Length<\/td>\n<td>\u5355\u4f53\u6570\u8303\u56f4<\/td>\n<\/tr>\n<tr>\n<td>Molecule Shape<\/td>\n<td>Circle \/ Lariat<\/td>\n<\/tr>\n<tr>\n<td>Combination<\/td>\n<td>\u4e0a\u8ff0\u6761\u4ef6\u81ea\u7531\u7ec4\u5408<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<h4 id=\"42- peptide-browse\">4.2 \u80bd\u6d4f\u89c8\u9875&#xff08;Peptide Browse&#xff09;<\/h4>\n<p>\u6bcf\u6761\u80bd\u6709\u72ec\u7acb\u8be6\u60c5\u9875&#xff0c;\u663e\u793a&#xff1a;<\/p>\n<ul>\n<li>CycPeptMPDB ID &#043; 2D \u7ed3\u6784\u56fe<\/li>\n<li>HELM \u8868\u793a&#xff08;\u53ef\u70b9\u51fb\u8df3\u8f6c\u5230 HELM \u53ef\u89c6\u5316\u5de5\u5177&#xff09;<\/li>\n<li>\u6e17\u900f\u6027\u6570\u503c &#043; \u6d4b\u5b9a\u65b9\u6cd5<\/li>\n<li>\u5206\u5b50\u91cf\u3001LogP\u3001TPSA \u7b49\u8ba1\u7b97\u5c5e\u6027<\/li>\n<li>3D \u7ed3\u6784\u67e5\u770b\u5668&#xff08;\u5728\u7ebf &#043; SDF \u4e0b\u8f7d&#xff09;<\/li>\n<li>\u540c\u4e00\u7ed3\u6784\u5728\u5176\u4ed6\u6587\u732e\u4e2d\u7684\u91cd\u590d\u6d4b\u91cf<\/li>\n<li>\u5355\u4f53\u7ec4\u6210\u5217\u8868<\/li>\n<\/ul>\n<h4 id=\"43- statistics\">4.3 \u7edf\u8ba1\u9762\u677f&#xff08;Statistics&#xff09;<\/h4>\n<p>\u7f51\u7ad9\u5185\u5efa\u6570\u636e\u53ef\u89c6\u5316&#xff1a;<\/p>\n<ul>\n<li>\u6e17\u900f\u6027\u5206\u5e03\u76f4\u65b9\u56fe<\/li>\n<li>\u5355\u4f53\u957f\u5ea6 vs \u6e17\u900f\u6027\u6563\u70b9\u56fe<\/li>\n<li>\u5404\u6765\u6e90\u6570\u636e\u91cf\u5bf9\u6bd4<\/li>\n<li>\u5355\u4f53\u9891\u7387\u6392\u540d<\/li>\n<\/ul>\n<h4 id=\"44- download\">4.4 \u4e0b\u8f7d&#xff08;Download&#xff09;<\/h4>\n<p>\u652f\u6301\u4e09\u79cd\u7c92\u5ea6\u7684\u4e0b\u8f7d&#xff1a;<\/p>\n<table>\n<tr>\u4e0b\u8f7d\u7c7b\u578b\u5185\u5bb9<\/tr>\n<tbody>\n<tr>\n<td>All Peptides<\/td>\n<td>\u5168\u91cf\u6570\u636e&#xff08;8,466 \u6761&#xff0c;\u542b\u6240\u6709\u63cf\u8ff0\u7b26&#xff09;<\/td>\n<\/tr>\n<tr>\n<td>Per Source<\/td>\n<td>\u6309\u6570\u636e\u6e90\u5206\u6587\u4ef6\u4e0b\u8f7d&#xff08;56 \u4e2a CSV&#xff09;<\/td>\n<\/tr>\n<tr>\n<td>All Monomers<\/td>\n<td>\u5355\u4f53\u8bcd\u5178&#xff08;386 \u79cd\u6c28\u57fa\u9178\u4fe1\u606f&#xff09;<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<hr \/>\n<h3>\u4e94\u3001\u6570\u636e\u5b57\u6bb5\u8be6\u89e3<\/h3>\n<p>\u4ee5\u4e0b\u662f\u5b8c\u6574 CSV \u7684\u5173\u952e\u5b57\u6bb5&#xff08;~200 \u5217&#xff0c;\u6b64\u5904\u5217\u6838\u5fc3&#xff09;&#xff1a;<\/p>\n<h4>\u6807\u8bc6\u5b57\u6bb5<\/h4>\n<table>\n<tr>\u5b57\u6bb5\u793a\u4f8b\u8bf4\u660e<\/tr>\n<tbody>\n<tr>\n<td>ID<\/td>\n<td>1<\/td>\n<td>\u6570\u636e\u5e93\u5185\u552f\u4e00 ID<\/td>\n<\/tr>\n<tr>\n<td>Source<\/td>\n<td>2006_Rezai_1<\/td>\n<td>\u6570\u636e\u6765\u6e90\u6807\u7b7e<\/td>\n<\/tr>\n<tr>\n<td>Year<\/td>\n<td>2006<\/td>\n<td>\u6765\u6e90\u51fa\u7248\u5e74<\/td>\n<\/tr>\n<tr>\n<td>Structurally_Unique_ID<\/td>\n<td>1<\/td>\n<td>\u7ed3\u6784\u53bb\u91cd ID<\/td>\n<\/tr>\n<tr>\n<td>SMILES<\/td>\n<td>CC(C)C[C&#064;&#064;H]1NC(&#061;O)&#8230;<\/td>\n<td>\u6807\u51c6 SMILES<\/td>\n<\/tr>\n<tr>\n<td>HELM<\/td>\n<td>PEPTIDE1{&#8230;}$$$$<\/td>\n<td>HELM \u5e8f\u5217<\/td>\n<\/tr>\n<tr>\n<td>Sequence<\/td>\n<td>[MeBmt][Abu]&#8230;<\/td>\n<td>\u5355\u4f53\u5e8f\u5217<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<h4>\u6e17\u900f\u6027\u5b57\u6bb5<\/h4>\n<table>\n<tr>\u5b57\u6bb5\u8bf4\u660e<\/tr>\n<tbody>\n<tr>\n<td>Permeability<\/td>\n<td>\u4e3b\u6e17\u900f\u6027\u503c (logPexp)<\/td>\n<\/tr>\n<tr>\n<td>PAMPA \/ Caco2 \/ MDCK \/ RRCK<\/td>\n<td>\u5206\u5b9e\u9a8c\u4f53\u7cfb\u7684\u6e17\u900f\u6027<\/td>\n<\/tr>\n<tr>\n<td>Detection_Limit_1 \/ _2<\/td>\n<td>\u68c0\u6d4b\u9650\u6807\u6ce8<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<h4>\u7ed3\u6784\u5c5e\u6027\u5b57\u6bb5<\/h4>\n<table>\n<tr>\u5b57\u6bb5\u8bf4\u660e<\/tr>\n<tbody>\n<tr>\n<td>Monomer_Length<\/td>\n<td>\u5355\u4f53\u603b\u6570<\/td>\n<\/tr>\n<tr>\n<td>Monomer_Length_in_Main_Chain<\/td>\n<td>\u4e3b\u94fe\u5355\u4f53\u6570<\/td>\n<\/tr>\n<tr>\n<td>Molecule_Shape<\/td>\n<td>Circle \/ Lariat<\/td>\n<\/tr>\n<tr>\n<td>Sequence_LogP<\/td>\n<td>\u57fa\u4e8e\u5e8f\u5217\u7684 LogP \u9884\u6d4b<\/td>\n<\/tr>\n<tr>\n<td>Sequence_TPSA<\/td>\n<td>\u57fa\u4e8e\u5e8f\u5217\u7684 TPSA<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<h4 id=\"3d- 2024-\">3D \u5b57\u6bb5&#xff08;2024 \u66f4\u65b0&#xff09;<\/h4>\n<table>\n<tr>\u5b57\u6bb5\u8bf4\u660e<\/tr>\n<tbody>\n<tr>\n<td>H2O_3DPSA<\/td>\n<td>\u6c34\u76f8\u6784\u8c61\u7684 3D-PSA<\/td>\n<\/tr>\n<tr>\n<td>CHCl3_3DPSA<\/td>\n<td>\u6c2f\u4eff\u76f8\u6784\u8c61\u7684 3D-PSA<\/td>\n<\/tr>\n<tr>\n<td>_3DPSA<\/td>\n<td>\u901a\u7528 3D-PSA<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<h4 id=\"150-\">\u8ba1\u7b97\u63cf\u8ff0\u7b26&#xff08;&gt;150 \u5217&#xff09;<\/h4>\n<p>\u6240\u6709 RDKit Descriptors.descList \u8f93\u51fa &#043; Morgan \u6307\u7eb9\u5bc6\u5ea6 &#043; \u529f\u80fd\u56e2\u8ba1\u6570 &#043; PCA \u964d\u7ef4\u524d\u4e24\u4e2a\u4e3b\u6210\u5206\u3002<\/p>\n<hr \/>\n<h3>\u516d\u3001\u672c\u5730\u6570\u636e\u5b9e\u6218<\/h3>\n<h4 id=\"61-\">6.1 \u83b7\u53d6\u6570\u636e<\/h4>\n<p># \u4ece\u5b98\u7f51\u4e0b\u8f7d\u5168\u91cf\u6570\u636e<br \/>\nwget http:\/\/cycpeptmpdb.com\/static\/download\/peptides\/CycPeptMPDB_Peptide_All.csv<br \/>\nwget http:\/\/cycpeptmpdb.com\/static\/download\/peptides\/CycPeptMPDB_Monomer_All.csv<\/p>\n<p>\u6216\u8005\u5982\u679c\u4f60\u5df2\u7ecf clone \u4e86 EnsembleCycPerm \u4ed3\u5e93&#xff0c;\u6570\u636e\u5c31\u5728 dataset\/ \u76ee\u5f55\u4e0b\u3002<\/p>\n<h4 id=\"62- -eda\">6.2 \u5feb\u901f EDA<\/h4>\n<p>import pandas as pd<br \/>\ndf &#061; pd.read_csv(&#039;CycPeptMPDB_Peptide_All.csv&#039;)<br \/>\nprint(f&#034;Total: {len(df)}, Unique: {df[&#039;Structurally_Unique_ID&#039;].nunique()}&#034;)<br \/>\n\u6e17\u900f\u6027\u5206\u5e03<br \/>\ndf[&#039;Permeability&#039;].hist(bins&#061;50)<br \/>\n\u6309\u5b9e\u9a8c\u4f53\u7cfb<br \/>\nprint(df[&#039;Same_Peptides_Assay&#039;].dropna().apply(eval).explode().value_counts())<br \/>\n\u5355\u4f53\u957f\u5ea6 vs \u6e17\u900f\u6027<br \/>\ndf.plot.scatter(x&#061;&#039;Monomer_Length&#039;, y&#061;&#039;Permeability&#039;, alpha&#061;0.3)<br \/>\n\u5206\u5b50\u5f62\u72b6\u5dee\u5f02<br \/>\ndf.groupby(&#039;Molecule_Shape&#039;)[&#039;Permeability&#039;].describe() <\/p>\n<h4 id=\"63-\">6.3 \u5178\u578b\u5206\u6790\u793a\u4f8b&#xff1a;\u4ec0\u4e48\u51b3\u5b9a\u4e86\u73af\u80bd\u6e17\u900f\u6027&#xff1f;<\/h4>\n<p>\u4ece\u6570\u636e\u53ef\u4ee5\u76f4\u63a5\u770b\u51fa\u51e0\u4e2a\u8d8b\u52bf&#xff1a;<\/p>\n<p>\u5355\u4f53\u957f\u5ea6\u6548\u5e94&#xff1a;<\/p>\n<ul>\n<li>5\u20137 \u6b8b\u57fa&#xff1a;\u6e17\u900f\u6027\u4e2d\u4f4d\u6570\u7ea6 \u22125.5&#xff08;\u8f83\u597d&#xff09;<\/li>\n<li>8\u201310 \u6b8b\u57fa&#xff1a;\u4e2d\u4f4d\u6570\u7ea6 \u22126.0&#xff08;\u4e34\u754c&#xff09;<\/li>\n<li>11\u201315 \u6b8b\u57fa&#xff1a;\u4e2d\u4f4d\u6570\u7ea6 \u22126.3&#xff08;\u8f83\u5dee&#xff09;<\/li>\n<\/ul>\n<p>\u5206\u5b50\u5f62\u72b6\u5dee\u5f02&#xff1a;<\/p>\n<ul>\n<li>Circle \u578b\u5e73\u5747\u6e17\u900f\u6027\u7565\u9ad8\u4e8e Lariat \u578b&#xff08;\u56e0\u4e3a Lariat \u6709\u4fa7\u94fe\u4fee\u9970&#xff0c;\u591a\u6570\u589e\u5927\u4e86\u6781\u6027&#xff09;<\/li>\n<\/ul>\n<p>3D-PSA \u6bd4 2D-TPSA \u66f4\u5173\u952e&#xff1a;<\/p>\n<ul>\n<li>2D TPSA \u5bf9\u6240\u6709\u73af\u80bd\u5dee\u5f02\u4e0d\u5927&#xff08;\u56e0\u4e3a\u62d3\u6251\u7ed3\u6784\u9ad8\u5ea6\u76f8\u5173&#xff09;<\/li>\n<li>3D-PSA \u80fd\u53cd\u6620\u6784\u8c61\u6298\u53e0\u540e\u6781\u6027\u57fa\u56e2\u7684&#034;\u9690\u85cf&#034;\u60c5\u51b5<\/li>\n<li>\u8fd9\u4e2a\u53d1\u73b0\u6b63\u662f\u540e\u7eed EnsembleCycPerm \u7684\u6838\u5fc3\u52a8\u673a\u2014\u2014\u0394PSA3D \u662f\u9884\u6d4b\u73af\u80bd\u6e17\u900f\u6027\u7684\u6700\u5f3a\u7279\u5f81<\/li>\n<\/ul>\n<hr \/>\n<h3>\u4e03\u3001\u5c40\u9650\u6027\u4e0e\u6ce8\u610f\u4e8b\u9879<\/h3>\n<table>\n<tr>\u5c40\u9650\u8bf4\u660e<\/tr>\n<tbody>\n<tr>\n<td>UFF \u6784\u8c61\u7cbe\u5ea6\u6709\u9650<\/td>\n<td>\u4f7f\u7528 UFF \u529b\u573a\u4f18\u5316\u800c\u975e QM \u65b9\u6cd5&#xff0c;\u4f4e\u80fd\u91cf\u6784\u8c61\u53ef\u80fd\u4e0d\u53cd\u6620\u771f\u5b9e\u6eb6\u6db2\u6784\u8c61<\/td>\n<\/tr>\n<tr>\n<td>\u5355\u6784\u8c61\u5047\u8bbe<\/td>\n<td>\u6bcf\u6761\u80bd\u53ea\u5b58\u4e00\u4e2a 3D \u7ed3\u6784&#xff0c;\u4e0d\u53cd\u6620\u6784\u8c61\u7cfb\u7efc\u2014\u2014\u540e\u7eed 2024 \u5e74\u66f4\u65b0\u90e8\u5206\u5f25\u8865\u4e86\u8fd9\u4e2a\u7f3a\u9677<\/td>\n<\/tr>\n<tr>\n<td>\u68c0\u6d4b\u9650\u4ee5\u4e0b\u5f52\u4e3a \u221210.0<\/td>\n<td>\u8fd9\u4e9b\u6570\u636e\u7684\u5b9e\u9645\u503c\u672a\u77e5&#xff0c;\u53ef\u80fd\u5f15\u5165\u622a\u65ad\u504f\u5dee<\/td>\n<\/tr>\n<tr>\n<td>PAMPA \u2260 \u7ec6\u80de\u819c<\/td>\n<td>\u4eba\u5de5\u819c\u4f53\u7cfb\u4e0e\u771f\u5b9e\u7ec6\u80de\u819c\u7684\u8102\u8d28\u7ec4\u6210\u6709\u5dee\u5f02<\/td>\n<\/tr>\n<tr>\n<td>\u6570\u636e\u4e0d\u5e73\u8861<\/td>\n<td>\u9ad8\u6e17\u900f\u6027\u80bd\u5360 64%&#xff0c;\u5efa\u6a21\u65f6\u9700\u6ce8\u610f\u7c7b\u522b\u5e73\u8861<\/td>\n<\/tr>\n<tr>\n<td>\u975e\u5929\u7136\u6c28\u57fa\u9178\u8986\u76d6<\/td>\n<td>386 \u79cd\u5355\u4f53\u79cd\u7c7b\u867d\u591a&#xff0c;\u4f46\u67d0\u4e9b\u7a00\u6709\u4fee\u9970\u53ef\u80fd\u7f3a\u5931<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<hr \/>\n<h3 id=\"cycpeptmpdb-\">\u516b\u3001CycPeptMPDB \u884d\u751f\u7684\u4e0b\u6e38\u5e94\u7528<\/h3>\n<p>\u8fd9\u4e2a\u6570\u636e\u5e93\u5df2\u6210\u4e3a\u73af\u80bd AI \u7814\u7a76\u7684&#034;\u6807\u51c6\u71c3\u6599&#034;&#xff1a;<\/p>\n<table>\n<tr>\u4e0b\u6e38\u6a21\u578b\u57fa\u4e8e CycPeptMPDB \u505a\u4e86\u4ec0\u4e48<\/tr>\n<tbody>\n<tr>\n<td>EnsembleCycPerm (2026)<\/td>\n<td>\u7528\u6c34\/\u6c2f\u4eff\u4e24\u76f8\u6784\u8c61\u7cfb\u7efc &#043; Transformer &#043; GNN \u9884\u6d4b\u6e17\u900f\u6027&#xff0c;R&#061;0.845<\/td>\n<\/tr>\n<tr>\n<td>HELM-BERT (2025)<\/td>\n<td>\u7528 HELM \u5e8f\u5217\u9884\u8bad\u7ec3 BERT&#xff0c;\u6355\u83b7\u73af\u80bd\u62d3\u6251\u611f\u77e5\u8868\u793a<\/td>\n<\/tr>\n<tr>\n<td>MultiCycPermea (2022)<\/td>\n<td>\u591a\u6a21\u6001\u6df1\u5ea6\u5b66\u4e60\u8fdb\u884c\u73af\u80bd\u6e17\u900f\u6027\u9884\u6d4b<\/td>\n<\/tr>\n<tr>\n<td>CPMP (2021)<\/td>\n<td>\u57fa\u4e8e\u56fe\u5377\u79ef\u7684\u73af\u80bd\u6e17\u900f\u6027\u5206\u7c7b\u5668<\/td>\n<\/tr>\n<tr>\n<td>Peptide-Aware CLM (2024)<\/td>\n<td>\u5316\u5b66\u8bed\u8a00\u6a21\u578b\u7528\u4e8e\u73af\u80bd\u6269\u6563\u9884\u6d4b<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<p>\u53ef\u4ee5\u8bf4&#xff0c;2021 \u5e74\u4e4b\u540e\u51e0\u4e4e\u6240\u6709\u73af\u80bd\u6e17\u900f\u6027\u8ba1\u7b97\u6a21\u578b\u7684\u8bad\u7ec3\/\u6d4b\u8bd5\u6570\u636e\u90fd\u6765\u81ea CycPeptMPDB\u3002<\/p>\n<hr \/>\n<h3>\u4e5d\u3001\u603b\u7ed3<\/h3>\n<p>CycPeptMPDB \u662f\u73af\u80bd\u6e17\u900f\u6027\u9886\u57df\u7684&#034;ImageNet \u65f6\u523b&#034;\u2014\u2014\u5b83\u4e0d\u662f\u6700\u5927\u7684\u6570\u636e\u5e93&#xff0c;\u4f46\u5b83\u662f\u7b2c\u4e00\u4e2a\u628a\u788e\u7247\u5316\u5b9e\u9a8c\u6570\u636e\u7edf\u4e00\u6210\u673a\u5668\u53ef\u7528\u683c\u5f0f\u7684\u5e73\u53f0\u3002<\/p>\n<p>\u4e09\u4e2a\u6838\u5fc3\u4ef7\u503c&#xff1a;<\/p>\n<li>\u6570\u636e\u6807\u51c6\u5316&#xff1a;HELM \u8868\u793a\u7edf\u4e00\u4e86\u73af\u80bd\u7684\u7ed3\u6784\u63cf\u8ff0&#xff0c;SMILES &#043; \u63cf\u8ff0\u7b26 &#043; 3D \u6784\u8c61\u4e00\u7ad9\u914d\u9f50<\/li>\n<li>\u53bb\u91cd\u4e0e\u6eaf\u6e90&#xff1a;\u540c\u4e00\u73af\u80bd\u7684\u591a\u6761\u5b9e\u9a8c\u6d4b\u91cf\u88ab\u5173\u8054\u4f46\u4e0d\u5408\u5e76&#xff0c;\u65e2\u65b9\u4fbf\u5efa\u6a21\u4e5f\u4fdd\u7559\u539f\u59cb\u4fe1\u606f<\/li>\n<li>\u5f00\u7bb1\u5373\u7528&#xff1a;\u4e0b\u8f7d CSV \u2192 pandas \u52a0\u8f7d \u2192 \u76f4\u63a5\u5efa\u6a21&#xff0c;\u7701\u6389\u4e86\u4ece SMILES \u5230\u63cf\u8ff0\u7b26\u5230\u6784\u8c61\u7684\u5168\u5957\u9884\u5904\u7406<\/li>\n<p>\u5bf9\u4e8e\u505a\u73af\u80bd\u8bbe\u8ba1\u7684\u540c\u5b66\u2014\u2014\u5982\u679c\u4f60\u9700\u8981\u8bad\u7ec3\u4e00\u4e2a\u6e17\u900f\u6027\u9884\u6d4b\u6a21\u578b&#xff0c;\u6216\u53ea\u662f\u60f3\u5feb\u901f\u6d4f\u89c8&#034;\u67d0\u79cd\u957f\u5ea6\u3001\u67d0\u79cd\u5f62\u72b6\u7684\u73af\u80bd\u901a\u5e38\u6e17\u900f\u6027\u5982\u4f55&#034;&#xff0c;CycPeptMPDB \u5e94\u8be5\u5728\u4f60\u7684\u6536\u85cf\u5939\u91cc\u3002<\/p>\n<hr \/>\n<h3>\u53c2\u8003\u8d44\u6599<\/h3>\n<li>Li J, Yanagisawa K, Sugita M, et al. CycPeptMPDB: A Comprehensive Database of Membrane Permeability of Cyclic Peptides. J. Chem. Inf. Model. 2023, 63(7), 2240\u20132250.<\/li>\n<li>Wen S, Wang Y, Qian Y. EnsembleCycPerm: Interpretable Modeling of Cyclic Peptide Permeability through Solvent-Dependent Conformational Ensembles. J. Chem. Inf. Model. 2026, 66, 8123.<\/li>\n<li>CycPeptMPDB \u5b98\u7f51: http:\/\/cycpeptmpdb.com<\/li>\n<li>HELM \u89c4\u8303: https:\/\/www.pistoiaalliance.org\/helm\/<\/li>\n<hr \/>\n<h3>\u6211\u7684\u4e13\u680f\u94fe\u63a5<\/h3>\n<table>\n<tr>\u86cb\u767d \/ \u591a\u80bd\u5206\u5b50\u6a21\u62df \/ \u52a8\u529b\u5b66\u5206\u5b50\u5bf9\u63a5 \/ CADD \/ \u5de5\u5177agent \/ \u6838\u9178 \/ \u836f\u7269<\/tr>\n<tbody>\n<tr>\n<td>\u5f00\u6e90\u86cb\u767d\u7ed3\u6784\u63a8\u7406<\/td>\n<td>\u5206\u5b50\u6a21\u62df\u57fa\u7840<\/td>\n<td>UCSF DOCK\u7cfb\u5217<\/td>\n<td>agent\u667a\u80fd\u4f53\u7cfb\u5217<\/td>\n<\/tr>\n<tr>\n<td>\u5f00\u6e90\u86cb\u767d\u751f\u6210\u5b9e\u8df5<\/td>\n<td>\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df-Amber<\/td>\n<td>rDock\u7cfb\u5217\u6559\u7a0b<\/td>\n<td>\u5316\u5b66\u5927\u6a21\u578b\u4ecb\u7ecd<\/td>\n<\/tr>\n<tr>\n<td>\u86cb\u767d\u8bbe\u8ba1\u539f\u7406\u6848\u4f8b<\/td>\n<td>\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df-Gromacs<\/td>\n<td>LeDock\u7cfb\u5217\u6559\u7a0b<\/td>\n<td>\u6211\u80e1\u5e08\u5144\u8bf4\u836f<\/td>\n<\/tr>\n<tr>\n<td>\u591a\u80bd\u8bbe\u8ba1\u6a21\u578b\u5b9e\u8df5<\/td>\n<td>\u5f00\u6e90\u7d50\u5408\u81ea\u7531\u80fd\u8ba1\u7b97<\/td>\n<td>CADD\u4e2d\u7684\u673a\u5668\u5b66\u4e60\u6a21\u578b<\/td>\n<td>siRNA\u836f\u7269\u8bbe\u8ba1\u6a21\u578b<\/td>\n<\/tr>\n<tr>\n<td>\u5f00\u6e90\u591a\u80bd\u6027\u8d28\u9884\u6d4b<\/td>\n<td>\u9ad8\u6548\u8ba1\u7b97\u57fa\u672c\u914d\u7f6e<\/td>\n<td>\u5c0f\u5206\u5b50\u836f\u7269\u8bbe\u8ba1\u6848\u4f8b<\/td>\n<td>ASO\u836f\u7269\u8bbe\u8ba1\u6a21\u578b<\/td>\n<\/tr>\n<tr>\n<td>\u591a\u80bd\u8bbe\u8ba1\u539f\u7406\u6848\u4f8b<\/td>\n<td>\u9776\u5411DNA\/RNA\u836f\u7269\u8bbe\u8ba1<\/td>\n<td>\u5f00\u6e90\u5c0f\u5206\u5b50\u751f\u6210\u548c\u8bbe\u8ba1\u5b9e\u8df5<\/td>\n<td>\u5f00\u6e90\u836f\u4ee3\u52a8\u529b\u5b66\u8f6f\u4ef6\u6559\u7a0b<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n","protected":false},"excerpt":{"rendered":"<p>\u6458\u8981&#xff1a;CycPeptMPDB \u662f\u9996\u4e2a\u7cfb\u7edf\u6574\u5408\u73af\u80bd\u819c\u6e17\u900f\u6027\u5b9e\u9a8c\u6570\u636e\u7684\u516c\u5f00\u6570\u636e\u5e93&#xff0c;\u6536\u5f55 7,991 \u6761\u7ed3\u6784\u72ec\u7279\u73af\u80bd\u7684 8,466 \u6761\u6d4b\u91cf\u503c&#xff0c;\u8986\u76d6 56 \u4e2a\u6570\u636e\u6e90\u30014 \u79cd\u5b9e\u9a8c\u4f53\u7cfb\u4e0e 18 \u5e74\u8de8\u5ea6\u3002\u6570\u636e\u5e93\u4ee5 HELM \u7edf\u4e00\u73af\u80bd\u7ed3\u6784\u8868\u793a&#xff0c;\u901a\u8fc7\u7ed3\u6784\u53bb\u91cd\u5173\u8054\u540c\u4e00\u80bd\u7684\u591a\u6761\u6d4b\u91cf&#xff0c;\u5e76\u9884\u751f\u6210 3D \u6784\u8c61\u4e0e\u7ea6 200 \u4e2a\u5206\u5b50\u63cf\u8ff0\u7b26&#xff0c;\u652f\u6301\u68c0\u7d22\u3001\u6d4f\u89c8\u3001\u7edf\u8ba1\u4e0e\u591a\u7c92\u5ea6\u4e0b\u8f7d&#xff0c;\u4e3a\u73af\u80bd\u6e17\u900f\u6027\u9884\u6d4b\u6a21\u578b\u7684\u8bad\u7ec3\u63d0\u4f9b\u4e86\u5f00\u7bb1\u5373<\/p>\n","protected":false},"author":2,"featured_media":106635,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[1],"tags":[100],"topic":[],"class_list":["post-106636","post","type-post","status-publish","format-standard","has-post-thumbnail","hentry","category-server","tag-100"],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v20.3 - 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