Method for effective virtual screening and scaffold-hopping in chemical compounds.

Abstract

Methods that can screen large databases to retrieve a structurally diverse set of compounds with desirable bioactivity properties are critical in the drug discovery and development process. This paper presents a set of such methods, which are designed to find compounds that are structurally different to a certain query compound while retaining its… (More)

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@article{Wale2007MethodFE, title={Method for effective virtual screening and scaffold-hopping in chemical compounds.}, author={Nikil Wale and George Karypis and Ian A. Watson}, journal={Computational systems bioinformatics. Computational Systems Bioinformatics Conference}, year={2007}, volume={6}, pages={403-14} }