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PREDICTIVE SCORING FUNCTION FOR ESTIMATING BINDING AFFINITY
PREDICTIVE SCORING FUNCTION FOR ESTIMATING BINDING AFFINITY
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机译:预测结合力的预测评分功能
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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, solvation, geometry and electrostatic energy are accounted for.
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