Article
Design, docking, and evaluation of multiple libraries against multiple targets.
Proteins - 15 Feb 2001
Lamb M L, Burdick K W, Toba S, Young M M, Skillman A G, Zou X, Arnold J R, Kuntz I D
Abstract excerpt
We present a general approach to the design, docking, and virtual screening of multiple combinatorial libraries against a family of proteins. The method consists of three main stages: docking the scaffold, selecting the best substituents at each site of diversity, and comparing the resultant molecules within and between the libraries. The core "divide-and-conquer" algorithm for side-chain selection, developed...
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