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

Chaput, Ludovic; Martinez‐Sanz, Juan; Saettel, Nicolas; Mouawad, Liliane

doi:10.1186/s13321-016-0167-x

Public

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

Published in Journal of Cheminformatics • Oct 17, 2016

Authors:

Ludovic Chaput

Juan Martinez‐Sanz

Nicolas Saettel

Abstract

BACKGROUND: In a structure-based virtual screening, the choice of the docking program is essential for the success of a hit identification. Benchmarks are meant to help in guiding this choice, especially when undertaken on a large variety of protein targets. Here, the performance of four popular vir...

Subject

Virtual screening

Benchmarking

Computer science

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