作者
Ajay N Jain
发表日期
2003/2/13
期刊
Journal of medicinal chemistry
卷号
46
期号
4
页码范围
499-511
出版商
American Chemical Society
简介
Surflex is a fully automatic flexible molecular docking algorithm that combines the scoring function from the Hammerhead docking system with a search engine that relies on a surface-based molecular similarity method as a means to rapidly generate suitable putative poses for molecular fragments. Results are presented evaluating reliability and accuracy of dockings compared with crystallographic experimental results on 81 protein/ligand pairs of substantial structural diversity. In over 80% of the complexes, Surflex's highest scoring docked pose was within 2.5 Å root-mean-square deviation (rmsd), with over 90% of the complexes having one of the top ranked poses within 2.5 Å rmsd. Results are also presented assessing Surflex's utility as a screening tool on two protein targets (thymidine kinase and estrogen receptor) using data sets on which competing methods were run. Performance of Surflex was significantly …
引用总数
学术搜索中的文章
Surflex: fully automatic flexible molecular docking using a molecular similarity-based search engine
AN Jain - Journal of medicinal chemistry, 2003