Benchmark of four popular virtual screening programs: construction of the active/decoy dataset remains a major determinant of measured performance-Reference-Cited by-同舟云学术

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Benchmark of four popular virtual screening programs: construction of the active/decoy dataset remains a major determinant of measured performance

Published:2016-10-17 Issue:1 Volume:8 Page:
ISSN:1758-2946
Container-title:Journal of Cheminformatics
language:en
Short-container-title:J Cheminform

Author:

Chaput Ludovic,Martinez-Sanz Juan,Saettel Nicolas,Mouawad Liliane

Funder

Agence Nationale de la Recherche

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/s13321-016-0167-x.pdf

Reference37 articles.

1. Lagarde N, Zagury JF, Montes M (2015) Benchmarking data sets for the evaluation of virtual ligand screening methods: review and perspectives. J Chem Inf Model 55:1297–1307

2. Plewczynski D, Lazniewski M, Augustyniak R, Ginalski K (2011) Can we trust docking results? Evaluation of seven commonly used programs on PDBbind database. J Comput Chem 32:742–755

3. Kellenberger E, Rodrigo J, Muller P, Rognan D (2004) Comparative evaluation of eight docking tools for docking and virtual screening accuracy. Proteins 57:225–242

4. Charifson PS, Corkery JJ, Murcko MA, Walters WP (1999) Consensus scoring: a method for obtaining improved hit rates from docking databases of three-dimensional structures into proteins. J Med Chem 42:5100–5109

5. Warren GL, Andrews CW, Capelli A-M, Clarke B, LaLonde J, Lambert MH, Lindvall M, Nevins N, Semus SF, Senger S et al (2006) A critical assessment of docking programs and scoring functions. J Med Chem 49:5912–5931

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