Effect of preprocessing and simulation parameters on the performance of molecular docking studies
Pedro Henrique Callil-Soares, Lílian Caroline Kramer Biasi, Pedro de Alcântara Pessôa Filho
Topics & Concepts
AutoDockSearching the conformational space for dockingMolecular dynamicsDocking (animal)Protein–ligand dockingComputer scienceChemistryLigand (biochemistry)Computational chemistryBiological systemReceptorVirtual screeningProtein structureBiologyGeneBiochemistryNursingIn silicoMedicineComputational Drug Discovery MethodsPharmacological Receptor Mechanisms and EffectsCancer and biochemical research