Discovery of Novel Inhibitors of a Critical Brain Enzyme Using a Homology Model and a Deep Convolutional Neural Network
Adrian Stecuła, Muhammad S. Hussain, Ronald E. Viola
Abstract
-acetyltransferase (ANAT), a promising target for the treatment of patients suffering from Canavan disease. Despite the lack of a protein structure or high sequence identity homologous templates, the approach successfully identified five low-micromolar inhibitors with drug-like properties.
Topics & Concepts
Drug discoveryConvolutional neural networkComputational biologyHomology modelingChemistryHomology (biology)Deep learningNeuroscienceEnzymeArtificial intelligenceBiochemistryComputer scienceBiologyAmino acidEnzyme Structure and FunctionMachine Learning in BioinformaticsProtein Structure and Dynamics