Title: Bioactive compound classes from ChEMBL20 for molecular hierarchy

Type Dataset Stumpfe, Dagmar, Dimova, Dilyana, Bajorath, Jürgen (2015): Bioactive compound classes from ChEMBL20 for molecular hierarchy. Zenodo. Dataset. https://zenodo.org/record/17413

Authors: Stumpfe, Dagmar (Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Dahlmannstr. 2, D-53113 Bonn, Germany.) ; Dimova, Dilyana (Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Dahlmannstr. 2, D-53113 Bonn, Germany.) ; Bajorath, Jürgen (Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Dahlmannstr. 2, D-53113 Bonn, Germany.) ;

Links

• Item record in Zenodo
• Digital object URL

Summary

Compound structure, scaffold, and CSK of 78,150 (all) and 54,042 (only compounds with a scaffold shared by at least one another compound) compounds, respectively, are provided herein. In addition, each compound is annotated with target and potency information.

More information

• DOI: 10.5281/zenodo.17413

Dates

• Publication date: 2015
• Issued: May 07, 2015

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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