Benchmarking the performance of irregular computations in AutoDock-GPU molecular docking
Leonardo Solis-Vasquez, Andreas F. Tillack, Diogo Santos‐Martins, Andreas Koch, Scott LeGrand, Stefano Forli
Topics & Concepts
AutoDockComputer scienceParallel computingBenchmarkingComputationDocking (animal)Computational scienceGeneral-purpose computing on graphics processing unitsAlgorithmGraphicsOperating systemChemistryBiochemistryGeneBusinessIn silicoMedicineNursingMarketingComputational Drug Discovery MethodsProtein Structure and DynamicsMachine Learning in Materials Science