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Ensembling machine learning models to boost molecular affinity prediction

Maksym Druchok, Dzvenymyra Yarish, Sofiya Garkot, Tymofii Yu. Nikolaienko, Oleksandr Gurbych

2021Computational Biology and Chemistry19 citationsDOI

Topics & Concepts

Artificial intelligenceArtificial neural networkSupport vector machineComputer scienceMolecular descriptorMachine learningRandom forestLigand (biochemistry)Quantitative structure–activity relationshipChemistryReceptorBiochemistryComputational Drug Discovery MethodsProtein Structure and DynamicsChemical Synthesis and Analysis
Ensembling machine learning models to boost molecular affinity prediction | Litcius