Data sets of MMP-cliffs, SAR transfer series and RECAP-MMPs

<p>A new and 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 three data sets of MMP-cliffs (two files), SAR transfer series (four files), and RECAP-MMPs (two files). 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.</p>