自动化定点药物设计：三维分子图的形成方法 - Suppr

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超能文献

Automated site-directed drug design: approaches to the formation of 3D molecular graphs.

作者信息

Lewis R A

机构信息

Department of Pharmacology, University of Cambridge, U.K.

出版信息

J Comput Aided Mol Des. 1990 Jun;4(2):205-10. doi: 10.1007/BF00125319.

DOI:10.1007/BF00125319

PMID:2213065

Abstract

摘要

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New hydrogen-bond potentials for use in determining energetically favorable binding sites on molecules of known structure.用于确定已知结构分子上能量有利结合位点的新型氢键势。

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ALADDIN: an integrated tool for computer-assisted molecular design and pharmacophore recognition from geometric, steric, and substructure searching of three-dimensional molecular structures.阿拉丁：一种用于计算机辅助分子设计以及从三维分子结构的几何、空间和子结构搜索中识别药效团的集成工具。

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