期刊
JOURNAL OF MEDICINAL CHEMISTRY
卷 47, 期 13, 页码 3334-3337出版社
AMER CHEMICAL SOC
DOI: 10.1021/jm0498147
关键词
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Computational ligand-protein docking is routinely used for binding mode prediction. We have quantified the effect of considering multiple docking solutions on the success rate of obtaining the crystallographic binding mode. By selection of a small set of representatives, the experimentally observed binding mode can be predicted with a higher probability after a ligand-protein docking simulation. The proportion of correctly predicted complexes improved from 69% to 87% when five distinct binding modes were considered.
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