ReSCoSS: a flexible quantum chemistry workflow identifying relevant solution conformers of drug-like molecules
Anikó Udvarhelyi, Stephane Rodde, Rainer Wilcken
Topics & Concepts
Conformational isomerismWorkflowCOSMO-RSQuantum chemistryDrug discoveryChemistryPillarComputer scienceMoleculeQuantum chemicalQuantumComputational chemistryDatabasePhysicsOrganic chemistryEngineeringQuantum mechanicsSupramolecular chemistryIonic liquidCatalysisStructural engineeringBiochemistryComputational Drug Discovery MethodsMachine Learning in Materials ScienceChemistry and Chemical Engineering