Similarity versus docking in 3D virtual screening

被引:36
作者
Mestres, J [1 ]
Knegtel, RMA [1 ]
机构
[1] NV Organon, Mol Design & Informat, NL-5340 BH Oss, Netherlands
关键词
flexible ligand docking; flexible ligand superposition; molecular similarity; thrombin; virtual screening;
D O I
10.1023/A:1008789224614
中图分类号
R914 [药物化学];
学科分类号
100701 ;
摘要
The development of similarity methods for fast flexible ligand superposition has recently received considerable attention. These efforts have brought similarity methods to a level of performance comparable to the well established protein-ligand docking methods for binding mode assessment and molecular database screening. However, the strengths and intrinsic limitations of both methodologies have been also stressed out extensively. As the number of resolved ligand-bound protein structures increases, combining ligand-based and receptor-based approaches emerges as a consensus strategy to maximally exploit the structural information available and improve the results obtained with either of the methods alone.
引用
收藏
页码:191 / 207
页数:17
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