Fast drug-receptor mapping by site-directed distances: a novel method of predicting new pharmacological leads.
Fast drug-receptor mapping by site-directed distances: a novel method of predicting new pharmacological leads.
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通过定点距离快速药物受体作图：一种预测新药理学先导化合物的新方法。
DOI：
10.1021/ci00003a004
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发表时间：
1991
期刊：
影响因子：
--
通讯作者：
Richards,WG
中科院分区：
文献类型：
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作者：
Smellie,AS;Crippen,GM;Richards,WG
导言（a）概述。在文献中存在许多用于将小分子（通常是药物）对接到较大结合位点（通常是蛋白质）中的方法。这就是药物-受体映射问题，它可以分为不同的类别。然而，对于所有类型的问题，最终的目标总是相同的-可以结合构象分子预测为一个给定的受体网站？结合构象被称为结合模式。以下各节描述了每一类问题。“已知”是指受体和/或药物的结构或构象异构体是已知的。“未知”是指分子的拓扑结构已知，但构象未知。
INTRODUCTION (a) Overview. There exist in the literature numerous al-gorithms for performing docking of small molecules (usually drugs) into a larger binding site (usually a protein). This is the drug-receptor mapping problem, which breaks down into various classes. However for all classes of problem, the ultimate goal is always the same—can the binding conformer (s) of molecules be predicted for a given receptor site? The binding conformers are referred to as binding modes. The following sections describeeach class of problem.“Known” is taken to mean that the structure or conformer of the receptor and/or drug is known.“Unknown” means that the topology of the molecule is known, but the conformation is not.