A novel interaction fingerprint derived from per atom score contributions: exhaustive evaluation of interaction fingerprint performance in docking based virtual screening-Reference-Cited by-同舟云学术

A novel interaction fingerprint derived from per atom score contributions: exhaustive evaluation of interaction fingerprint performance in docking based virtual screening

Published:2018-03-16 Issue:1 Volume:10 Page:
ISSN:1758-2946
Container-title:Journal of Cheminformatics
language:en
Short-container-title:J Cheminform

Author:

Jasper Julia B.,Humbeck Lina^ORCID,Brinkjost Tobias^ORCID,Koch Oliver^ORCID

Funder

Bundesministerium für Bildung und Forschung

Deutsche Forschungsgemeinschaft

Verband der Chemischen Industrie

Mercator Research Center Ruhr

Publisher

Springer Science and Business Media LLC

Subject

Library and Information Sciences,Computer Graphics and Computer-Aided Design,Physical and Theoretical Chemistry,Computer Science Applications

Link

http://link.springer.com/content/pdf/10.1186/s13321-018-0264-0.pdf

Reference41 articles.

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3. Kitchen DB, Decornez H, Furr JR, Bajorath J (2004) Docking and scoring in virtual screening for drug discovery: methods and applications. Nat Rev Drug Discov 3(11):935–949

4. Guedes IA, de Magalhães CS, Dardenne LE (2014) Receptor-ligand molecular docking. Biophys Rev 6(1):75–87

5. Hu Y, Stumpfe D, Bajorath J (2016) Recent advances in scaffold hopping. J Med Chem 60:1238–1246

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