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

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.