Integrating QSAR modelling and deep learning in drug discovery: the emergence of deep QSAR
Alexander Tropsha, Olexandr Isayev, Alexandre Varnek, Gisbert Schneider, Artem Cherkasov
Topics & Concepts
Quantitative structure–activity relationshipDeep learningArtificial intelligenceComputer scienceDrug discoveryField (mathematics)Virtual screeningMachine learningData scienceBioinformaticsBiologyMathematicsPure mathematicsComputational Drug Discovery MethodsMachine Learning in Materials ScienceProtein Structure and Dynamics