Title: Data Sets of Matching Molecular Series

Type Dataset de la Vega de León, Antonio, Hu, Ye, Bajorath, Jürgen (2014): Data Sets of Matching Molecular Series. Zenodo. Dataset. https://zenodo.org/record/8342

Authors: de la Vega de León, Antonio (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.) ; Hu, Ye (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

A total of 30,452 and 45,607 target-based MMS are provided for the Ki- and IC50-based data sets from ChEMBL release 17. For each MMS in a target set, the corresponding compounds are given and ordered by increasing potency. The structures of MMS, value fragments and individual compounds are provided in canonical SMILES representation.

More information

• DOI: 10.5281/zenodo.8342

Dates

• Publication date: 2014
• Issued: February 13, 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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