Title: Compounds with multi-target activities forming target cliffs and selectivity cliffs

Type Dataset Hu, Ye, Bajorath, Jürgen (2015): Compounds with multi-target activities forming target cliffs and selectivity cliffs. Zenodo. Dataset. https://zenodo.org/record/29983

Authors: Hu, Ye (Department of Life Science Informatics Bonn-Aachen International Center for Information Technology Rheinische Friedrich-Wilhelms-Universität Bonn Dahlmannstr. 2, D-53113 Bonn (Germany)) ; Bajorath, Jürgen (Department of Life Science Informatics Bonn-Aachen International Center for Information Technology Rheinische Friedrich-Wilhelms-Universität Bonn Dahlmannstr. 2, D-53113 Bonn (Germany)) ;

Links

• Item record in Zenodo
• Digital object URL

Summary

On the basis of high-confidence activity data assembled from ChEMBL release 20, compounds active against one or more pairs of targets are provided (in the file 'Compounds_In_Target_Pairs.xlsx') for the Ki and IC50 value-based data sets, respectively. Target cliffs formed by selective compounds are listed in the file 'Target_Cliffs.xlsx'. In addition, selectivity cliffs formed by structurally analogous compounds with significantly different selectivity are given in the file 'Selectivity_Cliffs.xlsx'. The content of individual files is detailed in the README file.

More information

• DOI: 10.5281/zenodo.29983

Subjects

• compound selectivity, target cliffs, matched molecular pairs, selectivity cliffs, structure-selectivity relationships

Dates

• Publication date: 2015
• Issued: August 31, 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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