Exploring protein–ligand binding affinity prediction with electron density-based geometric deep learning
Clemens Isert, Kenneth Atz, Sereina Riniker, Gisbert Schneider
Abstract
A deep learning approach centered on electron density is suggested for predicting the binding affility between proteins and ligands. The approach is thoroughly assessed using various pertinent benchmarks.
Topics & Concepts
Electron densityChemistryLigand (biochemistry)Deep learningElectronArtificial intelligenceComputational chemistryComputer sciencePhysicsBiochemistryQuantum mechanicsReceptorComputational Drug Discovery MethodsProtein Structure and DynamicsMachine Learning in Materials Science