A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios
Andreas Tosstorff, M.G. Rudolph, Jason C. Cole, Michael Reutlinger, Christian Krämer, Hervé Schaffhauser, Agnès Nilly, Alexander Flohr, Bernd Kuhn
Topics & Concepts
Drug discoveryComputer scienceWorkflowExtrapolationBinding affinitiesDocking (animal)Data miningMachine learningChemistryDatabaseBioinformaticsMathematicsBiologyStatisticsBiochemistryReceptorNursingMedicineComputational Drug Discovery MethodsProtein Structure and DynamicsMicrobial Natural Products and Biosynthesis