Reranking Docking Poses Using Molecular Simulations and Approximate Free Energy Methods

Lauro, G. and Ferruz, N. and Fulle, S. and Harvey, M. J. and Finn, Paul. W. and De Fabritiis, G. (2014) Reranking Docking Poses Using Molecular Simulations and Approximate Free Energy Methods. Journal of Chemical Information and Modeling, 54 (8). pp. 2185-2189. ISSN 1549-9596

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Official URL: https://pubs.acs.org/doi/10.1021/ci500309a

Abstract

Fast and accurate identification of active compounds is essential for effective use of virtual screening workflows. Here, we have compared the ligand-ranking efficiency of the linear interaction energy (LIE) method against standard docking approaches. Using a trypsin set of 1564 compounds, we performed 12,400 molecular dynamics simulations. The LIE method proved effective, but did not yield results significantly better than those obtained with docking codes. The entire database of simulations is released.

Item Type: Article
Uncontrolled Keywords: molecular docking, thermodynamics, high throughput screening,
Subjects: Q Science > QD Chemistry
Divisions: School of Science > Applied Computing
Depositing User: Paul Finn
Date Deposited: 21 Mar 2019 14:41
Last Modified: 21 Mar 2019 14:41
URI: http://bear.buckingham.ac.uk/id/eprint/44

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