Detailed data sets of MMP-cliffs, SAR transfer series, RECAP-MMPs and compound activities

An up-to-date version of three MMP-based data sets derived from compounds included in the latest release of ChEMBL is presented. These data sets include activity cliffs, structure-activity relationship (SAR) transfer series, and second generation MMPs based upon retrosynthetic rules. The structural data and information are provided in eight different files comprising the data sets of MMP-cliffs, SAR transfer series, and RECAP-MMPs. Compound activities are incorporated in files of RECAP-MMPs. For transfer series, substituted fragments are also provided. All MMP-cliffs, SAR transfer series with approximate or regular potency progression, and RECAP-MMPs are provided in canonical SMILES representation on a per-target basis separately for the Ki and IC50 subsets. The corresponding files are clearly designated.