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

Type Dataset Ye Hu, Antonio de la Vega de León, Bijun Zhang, Jürgen Bajorath (2014): Data sets of MMP-cliffs, SAR transfer series and RECAP-MMPs. Zenodo. Dataset. https://zenodo.org/record/7750

Authors: Ye Hu (Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Bonn, Germany ) ; Antonio de la Vega de León (Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Bonn, Germany) ; Bijun Zhang (Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Bonn, Germany) ; Jürgen Bajorath (Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Bonn, Germany) ;

Links

• Item record in Zenodo
• Digital object URL

Summary

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.

More information

• DOI: 10.5281/zenodo.7750

Dates

• Publication date: 2014
• Issued: January 29, 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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