发明名称 |
PREDICTIVE SCORING FUNCTION FOR ESTIMATING BINDING AFFINITY |
摘要 |
A computer-implemented method for calculating a value representative of interaction (VRI) of a proposed ligand with a specified receptor. Hydrophobic interactions between one or more ligand atoms and one or more receptor atoms are scored by a method that awards a bonus for the presence of hydrophobic enclosure of one or more ligand atoms by the receptor. Also, charge-charge hydrogen bonds between a ligand and a receptor are scored by setting a default value for a charge-charge hydrogen bond and awarding a bonus above the default value when one or more specialized predetermined charge-charge hydrogen bond criteria is satisfied. Various charge-charge hydrogen bond criteria are used. Zwitterions, charge, salvation, geometry and electrostatic energy are accounted for. |
申请公布号 |
EP1856244(A4) |
申请公布日期 |
2012.01.11 |
申请号 |
EP20060737802 |
申请日期 |
2006.03.10 |
申请人 |
SCHROEDINGER, LLC |
发明人 |
FRIESNER, RICHARD A.;MURPHY, ROBERT |
分类号 |
G06F19/00;G01N33/48;G01N33/50;G06F19/16 |
主分类号 |
G06F19/00 |
代理机构 |
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代理人 |
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主权项 |
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地址 |
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