Virtual screening of cucurbituril host-guest complexes: Large-scale benchmark of end-point protocols under MM and QM Hamiltonians
Xiaohui Wang, Huaiyu Yang, Mao Wang, Zhe Huai, Zhaoxi Sun
Topics & Concepts
CucurbiturilBenchmark (surveying)Virtual screeningChemical spaceComputer scienceHost (biology)Sampling (signal processing)ChemistryDrug discoveryComputational chemistryMolecular dynamicsSupramolecular chemistryCrystallographyBiologyEcologyComputer visionGeodesyBiochemistryFilter (signal processing)GeographyCrystal structureProtein Structure and DynamicsAdvanced Chemical Physics StudiesAdvanced NMR Techniques and Applications