Title: Distinguishing between pan assay interference compounds (PAINS) that are promiscuous or represent dark chemical matter - data set and prediction models

Type Dataset Jasial, Swarit, Gilberg, Erik, Blaschke, Thomas, Bajorath, Jürgen (2018): Distinguishing between pan assay interference compounds (PAINS) that are promiscuous or represent dark chemical matter - data set and prediction models. Zenodo. Dataset. https://zenodo.org/record/1453913

Authors: Jasial, Swarit (Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Endenicher Allee 19c, D-53115 Bonn, Germany.) ; Gilberg, Erik (Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Endenicher Allee 19c, D-53115 Bonn, Germany.) ; Blaschke, Thomas (Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Endenicher Allee 19c, D-53115 Bonn, Germany.) ; Bajorath, Jürgen (Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Endenicher Allee 19c, D-53115 Bonn, Germany.) ;

Links

• Item record in Zenodo
• Digital object URL

Summary

Data sets of promiscuous PAINS (PROM_PAINS) and dark chemical matter PAINS (DCM_PAINS) are provided and support vector machine models built on the basis of original and balanced training data (see readme.txt).  

More information

• DOI: 10.5281/zenodo.1453913

Subjects

• Pan Assay Interference Compounds (PAINS), Dark Chemical Matter (DCM), Support Vector Machines (SVM)

Dates

• Publication date: 2018
• Issued: October 10, 2018

Rights

• https://creativecommons.org/licenses/by/4.0/legalcode Creative Commons Attribution 4.0 International
• info:eu-repo/semantics/openAccess Open Access

Format

electronic resource

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