Simple nearest-neighbour analysis meets the accuracy of compound potency predictions using complex machine learning models
Tiago Janela, Jürgen Bajorath
Topics & Concepts
Benchmark (surveying)PotencyComputer scienceMachine learningArtificial intelligenceStability (learning theory)Field (mathematics)Random forestMargin (machine learning)Simple (philosophy)k-nearest neighbors algorithmData miningMathematicsGeographyChemistryGeodesyPhilosophyEpistemologyPure mathematicsIn vitroBiochemistryComputational Drug Discovery MethodsMachine Learning in Materials ScienceProtein Structure and Dynamics