Cocrystal virtual screening based on the XGBoost machine learning model
Dezhi Yang, Li Wang, Penghui Yuan, Qi An, Bin Su, Mingchao Yu, Ting Chen, Kun Hu, Li Zhang, Yang Lu, Guanhua Du
Topics & Concepts
Virtual screeningCrystal (programming language)Computer scienceExtant taxonDruggabilityArtificial intelligenceMachine learningCocrystalSet (abstract data type)Data setSensitivity (control systems)Data miningAlgorithmChemistryMoleculeMolecular dynamicsComputational chemistryEngineeringHydrogen bondOrganic chemistryElectronic engineeringBiologyGeneBiochemistryProgramming languageEvolutionary biologyComputational Drug Discovery MethodsCrystallography and molecular interactionsMachine Learning in Materials Science