发明名称 |
METHOD OF DETERMINATION OF PROTEIN LIGAND BINDING AND OF THE MOST PROBABLE LIGAND POSE IN PROTEIN BINDING SITE |
摘要 |
The present invention proposes a method of structural design, search and selection of potential medicinal compounds—ligands, comprising prognostication of the value of the protein ligand binding in terms of the score calculated with the help of the scoring function developed for scoring, and prognostication of the most probable ligand pose in the protein binding site in terms of the score calculated with the help of the scoring function developed for docking (the docking function). It is proposed to use two absolutely different scoring functions for docking and scoring. A special procedure is proposed for the development of docking function. Use of two absolutely different functions in the process of docking and scoring principally distinguishes the proposed method of predicting the binding affinity of ligand-protein interaction from all the known methods and makes it possible to substantially improve the quality of said prediction.
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申请公布号 |
US2010112724(A1) |
申请公布日期 |
2010.05.06 |
申请号 |
US20070594845 |
申请日期 |
2007.04.12 |
申请人 |
TOVBIN DMITRY GENNADIEVICH;TARASOV DMITRY NIKOLAEVICH |
发明人 |
TOVBIN DMITRY GENNADIEVICH;TARASOV DMITRY NIKOLAEVICH |
分类号 |
G01N33/566;G06F19/00;G06F19/16;G06F19/18 |
主分类号 |
G01N33/566 |
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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