Journal
JOURNAL OF CHEMICAL INFORMATION AND MODELING
Volume 54, Issue 8, Pages 2185-2189Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ci500309a
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Funding
- University of Salerno
- Ministero dell'Istruzione, dell'Universita e della Ricerca (MIUR)
- Generalitat de Catalunya (FI-Agaur)
- Spanish Ministry of Science and Innovation [BIO2011-27450]
- EC Marie Curie Initial Training Network STARS [238490]
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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 1549 compounds, we performed 12,250 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.
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