J Comput Aided Mol Des. 2002 Mar;16(3):151-66.

A review of protein-small molecule docking methods.

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Department of Chemistry, University of Southampton, Highfield, UK.

Abstract

The binding of small molecule ligands to large protein targets is central to numerous biological processes. The accurate prediction of the binding modes between the ligand and protein, (the docking problem) is of fundamental importance in modern structure-based drug design. An overview of current docking techniques is presented with a description of applications including single docking experiments and the virtual screening of databases.

PMID:: 12363215; [PubMed - indexed for MEDLINE]

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