Bioinformatics · 2010 · 49 citations · 6 references
PharmacyBioinformaticsHigh-performance ComputingCluster ComputingDrug DesignDrug DiscoveryComputational Drug DiscoveryHigh-throughput ScreeningMolecular DockingMolecular ScreeningProtein-ligand DockingVirtual ScreeningHigh-throughput Virtual ScreeningMolecular Docking AnalysisMolecular Docking Software Development
SUMMARY: VSDocker is an original program that allows using AutoDock4 for optimized virtual ligand screening on computer clusters or multiprocessor workstations. This tool is the first implementation of parallel high-performance virtual screening of ligands for MS Windows-based computer systems. AVAILABILITY: VSDocker 2.0 is freely available for non-commercial use at http://www.bio.nnov.ru/projects/vsdocker2/ CONTACT: nikita.prakhov@gmail.com SUPPLEMENTARY INFORMATION: Supplementary data are available at Bioinformatics online.
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A semiempirical free energy force field with charge‐based desolvation
Ruth Huey, Garrett M. Morris, Arthur J. Olson et al. · Journal of Computational Chemistry · 2007 · 2.2K citations · Full text