Accelerated antimicrobial discovery via deep generative models and molecular dynamics simulations
Payel Das, Tom Sercu, Kahini Wadhawan, Inkit Padhi, Sebastian Gehrmann, Flaviu Cipcigan, Vijil Chenthamarakshan, Hendrik Strobelt, Cicero dos Santos, Pin-Yu Chen, Yi Yan Yang, Jeremy P. K. Tan, James Hedrick, Jason Crain, Aleksandra Mojsilovic
Topics & Concepts
Computational biologyDrug discoveryAntimicrobialMolecular dynamicsAntimicrobial peptidesChemistryEscherichia coliAntimicrobial drugMode of actionGenerative modelSmall moleculeChemical spaceIn vitroDeep learningFunction (biology)Artificial intelligenceBiological systemMolecular modelComponent (thermodynamics)DrugMolecular imagingBiologyMolecular descriptorNanotechnologyMolecular recognitionComputer scienceBiophysicsDrug targetConfocal microscopyPotencyProtein–protein interactionAntimicrobial Peptides and ActivitiesMicrobial Natural Products and BiosynthesisMachine Learning in Bioinformatics