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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 qualify as cliff partners, how similarity should be assessed, and how large potency differences between participating compounds should be. Thus far, activity cliffs have mostly been defined on the basis of calculated Tanimoto similarity values using structural descriptors, especially 2D fingerprints. As any theoretical assessment of molecular similarity, this approach has its limitations. For example, calculated Tanimoto similarities might often be difficult to reconcile and interpret from a chemical perspective, a point of critique frequently raised in medicinal chemistry. Herein, we have explored activity cliffs by considering well-defined substructur...
| Authors: | Xiaoying Hu; Ye Hu; Martin Vogt; Dagmar Stumpfe; Jürgen Bajorath | |
| Journal: | Journal of Chemical Information and Modeling | |
| Year: | 2012 | |
| DOI: | 10.1021/ci3001138 | |
| Publication date: | 17-04-2012 |
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