<i>De novo</i> molecular drug design benchmarking
Lauren L. Grant, Clarissa S. Sit
Abstract
Deep neural networks (DNNs) used for de novo drug design have different architectures and hyperparameters that impact the final output of suggested drug candidates. Herein we review benchmarking platforms that assess the utility and validity of DNNs.
Topics & Concepts
BenchmarkingComputer scienceArtificial intelligenceField (mathematics)Deep learningMachine learningComputational biologyData scienceBiologyMathematicsBusinessMarketingPure mathematicsComputational Drug Discovery MethodsMachine Learning in Materials ScienceChemistry and Chemical Engineering