MMP-Cliffs: Systematic Identification of Activity Cliffs on the Basis of Matched Molecular Pairs

Abstract

Activity cliffs are generally defined as pairs of structurally similar compounds having large differences in potency. The analysis of activity cliffs is of general interest because structure-activity relationship (SAR) determinants can often be deduced from them. Critical questions for the study of activity cliffs include how similar compounds should be to… (More)
DOI: 10.1021/ci3001138

Topics

9 Figures and Tables