Flexible alignment of small molecules
Flexible alignment of small molecules
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DOI：
10.1021/jm0002634
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发表时间：
2001-05-10
影响因子：
7.3
通讯作者：
Schmidt, JM
中科院分区：
文献类型：
--
作者：
Labute, P;Williams, C;Schmidt, JM
A method is presented for flexibly aligning small molecules. The method accepts a collection of small molecules with 3D coordinates as input and computes a collection of alignments. Each alignment is given a score, which quantifies the quality of the alignment both in terms of internal strain and overlap of molecular features. The results of several computational experiments on pairs of compounds with known binding conformations are used to systematically and objectively tune the parameters for the method. The results indicate the method's utility for the elucidation of pharmacophores and comparative field analysis.
