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Digital Discovery|April 27, 2026
FlowMol3: flow matching for 3D de novo small-molecule generationIan Dunn, David R KoesArxiv|September 2, 2025
FlowMol3: Flow Matching for 3D De Novo Small-Molecule GenerationIan Dunn, David R KoesJournal of Chemical Information and Modeling|February 13, 2020
libmolgrid: Graphics Processing Unit Accelerated Molecular Gridding for Deep Learning ApplicationsJocelyn Sunseri, David R KoesBMC Biology|December 30, 2024
PharmRL: pharmacophore elucidation with deep geometric reinforcement learningRishal Aggarwal, David R KoesResearch Square|October 14, 2024
PharmRL: Pharmacophore elucidation with Deep Geometric Reinforcement LearningRishal Aggarwal, David R KoesACS Omega|November 16, 2023
Expanding Training Data for Structure-Based Receptor-Ligand Binding Affinity Regression through Imputation of Missing LabelsPaul G Francoeur, David R KoesComputational & Theoretical Chemistry|November 8, 2017
Error assessment in molecular dynamics trajectories using computed NMR chemical shiftsDavid R Koes, John K VriesJournal of Chemical Information and Modeling|May 26, 2021
SolTranNet-A Machine Learning Tool for Fast Aqueous Solubility PredictionPaul G Francoeur, David R KoesProteins|July 9, 2017
Evaluating amber force fields using computed NMR chemical shiftsDavid R Koes, John K VriesProtein Science : a Publication of the Protein Society|September 19, 2017
AnchorQuery: Rapid online virtual screening for small-molecule protein-protein interaction inhibitorsDavid R Koes, Alexander Dömling, Carlos J CamachoPageof 7