ABSTRACT
The efforts of Kuntz and his group in the early 1980s [1] are generally considered the beginning of docking of ligands to proteins. Much has been published since in the field of ligand-protein docking. The present abundance of commercially available docking tools and number of publications on docking are testimony to the increasing success of docking and scoring tools for drug design applications. Recent reviews cover these various topics in docking and scoring: comparison of docking tools and their methodologies [2], test sets for docking validations [3], docking as a virtual screening (VS) tool [4-6], docking in context with other screening methods [7], and the application of scoring functions to predicting binding affinity [8,9]. The fact that many recently released drugs (e.g., Crixivan
[10,11], Viracept
[12], Trusopt
[13]) were designed by structure-based design techniques has increased the importance of the use of target receptor structures in drug discovery. Of particular interest in the last decade has been the application of docking methods in direct analogy to high throughput screening (HTS), that is, virtual HTS.
