Library design using BCUT chemistry-space descriptors and multiple four-point pharmacophore fingerprints: simultaneous optimization and structure-based diversity.

Abstract

New applications of fingerprints of multiple potential 4-point three-dimensional (3D) pharmacophores in combinatorial library design and virtual screening are presented. Preliminary results demonstrating the feasibility of a simulated annealing process for combinatorial reagent selection that concurrently optimizes product diversity in BCUT chemistry space… (More)

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Cite this paper

@article{Mason2000LibraryDU, title={Library design using BCUT chemistry-space descriptors and multiple four-point pharmacophore fingerprints: simultaneous optimization and structure-based diversity.}, author={Jennifer Smith Mason and Brett R. Beno}, journal={Journal of molecular graphics & modelling}, year={2000}, volume={18 4-5}, pages={438-51, 538} }