Structure−Activity Landscape Index:  Identifying and Quantifying Activity Cliffs

A new method for analyzing a structure−activity relationship is proposed. By use of a simple quantitative index, one can readily identify “structure−activity cliffs”:  pairs of molecules which are most similar but have the largest change in activity. We show how this provides a graphical representat...

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Bibliographic Details
Published in:Journal of chemical information and modeling 2008-03, Vol.48 (3), p.646-658
Main Authors: Guha, Rajarshi, Van Drie, John H
Format: Article
Language:English
Subjects:
Molecular structure
Molecules
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