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

Type Dataset Hu, Ye, de la Vega de León, Antonio, Zhang, Bijun (2014): Detailed data sets of MMP-cliffs, SAR transfer series, RECAP-MMPs and compound activities. Zenodo. Dataset. https://zenodo.org/record/8418

Authors: Hu, Ye (Rheinische Friedrich-Wilhelms University, Bonn, Germany) ; de la Vega de León, Antonio (Rheinische Friedrich-Wilhelms University, Bonn, Germany) ; Zhang, Bijun (Rheinische Friedrich-Wilhelms University, Bonn, Germany) ;

Links

• Item record in Zenodo
• Digital object URL

Summary

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.

More information

• DOI: 10.5281/zenodo.8418

Subjects

• data, MMPs, cliff activity, SAR

Dates

• Publication date: 2014
• Issued: February 20, 2014

Rights

• https://creativecommons.org/publicdomain/zero/1.0/legalcode Creative Commons Zero v1.0 Universal
• info:eu-repo/semantics/openAccess Open Access

Format

electronic resource

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