Reranking docking poses using molecular simulations and approximate free energy methods
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 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. © 2014 American Chemical Society- info:eu-repo/semantics/article
- Binding Site
- Crystallography, X-Ray
- High-Throughput Screening Assay
- Ligand
- Protein Binding
- ROC Curve
- Trypsin
- User-Computer Interface
- Molecular Docking Simulation
- Thermodynamic
- Chemistry (all)
- Chemical Engineering (all)
- Computer Science Applications1707 Computer Vision and Pattern Recognition
- Library and Information Sciences
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Last time updated on 17/12/2017
This paper was published in Archivio della Ricerca - Università di Salerno.
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