graphDelta: MPNN Scoring Function for the Affinity Prediction of Protein–Ligand Complexes
Dmitry S. Karlov, Sergey Sosnin, Maxim V. Fedorov, Petr Popov
Abstract
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Topics & Concepts
Dissociation constantConvolutional neural networkCorrelation coefficientProtein ligandGraphLigand (biochemistry)Artificial neural networkComputer scienceConstant (computer programming)Artificial intelligenceFunction (biology)Dissociation (chemistry)Pattern recognition (psychology)ChemistryMathematicsBiological systemMachine learningPhysical chemistryBiochemistryTheoretical computer scienceBiologyReceptorProgramming languageEvolutionary biologyComputational Drug Discovery MethodsMachine Learning in Materials ScienceProtein Structure and Dynamics