Title: Follow-up: Prospective compound design using the ‘SAR Matrix’ method and matrix-derived conditional probabilities of activity

Type Dataset Gupta-Ostermann, Disha, Hirose, Yoichiro, Odagami, Takenao, Kouji, Hiroyuki, Bajorath, Jürgen (2015): Follow-up: Prospective compound design using the ‘SAR Matrix’ method and matrix-derived conditional probabilities of activity. Zenodo. Dataset. https://zenodo.org/record/16700

Authors: Gupta-Ostermann, Disha (Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Bonn, D-53113, Germany) ; Hirose, Yoichiro ( PRISM BioLab Corporation, Kanagawa, 226-8510, Japan) ; Odagami, Takenao ( PRISM BioLab Corporation, Kanagawa, 226-8510, Japan) ; Kouji, Hiroyuki (PRISM BioLab Corporation, Kanagawa, 226-8510, Japan) ; Bajorath, Jürgen (Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Bonn, D-53113, Germany) ;

Links

• Item record in Zenodo
• Digital object URL

Summary

Details of the conditional probability calculations on exemplary the matrix provided in Figure 3 of the publication (see Gupta-Ostermann, Hirose, Odagami & Bajorath, Follow-up: Prospective compound design using the ‘SAR Matrix’ method and matrix-derived conditional probabilities of activity, F1000Research 2015, 4:75 , DOI: 10.12688/f1000research.6271.1 ) is provided in an excel sheet. 

Informative SARMs from the PRISM library are included. Due to proprietary issues the structural information of compounds is not included. Key and value fragments of SARMs are provided with an identifier.

More information

• DOI: 10.5281/zenodo.16700

Subjects

• Matched molecular pairs and series, SAR matrices, activity prediction, hit expansion, virtual compounds

Dates

• Publication date: 2015
• Issued: April 09, 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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