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Biorxiv : the Preprint Server for Biology|October 31, 2023
CENsible: Interpretable Insights into Small-Molecule Binding with Context Explanation NetworksRoshni Bhatt, David Ryan Koes, Jacob D DurrantJournal of Chemical Information and Modeling|June 7, 2024
CENsible: Interpretable Insights into Small-Molecule Binding with Context Explanation NetworksRoshni Bhatt, David Ryan Koes, Jacob D DurrantScientific Reports|September 5, 2024
Teaching old docks new tricks with machine learning enhanced ensemble dockingRoshni Bhatt, Ann Wang, Jacob D DurrantIBM Journal of Research and Development|April 19, 2021
The Pharmit Backend: A Computer Systems Approach to Enabling Interactive Online Drug DiscoveryDavid Ryan KoesBioinformatics (Oxford, England)|November 28, 2018
BlendMol: advanced macromolecular visualization in BlenderJacob D DurrantJournal of Computer-Aided Molecular Design|August 25, 2022
Prot2Prot: a deep learning model for rapid, photorealistic macromolecular visualizationJacob D DurrantMolecules (Basel, Switzerland)|December 10, 2021
Virtual Screening with Gnina 1.0Jocelyn Sunseri, David Ryan KoesNucleic Acids Research|April 21, 2016
Pharmit: interactive exploration of chemical spaceJocelyn Sunseri, David Ryan KoesArxiv|May 15, 2024
Mixed Continuous and Categorical Flow Matching for 3D De Novo Molecule GenerationIan Dunn, David Ryan KoesArxiv|May 20, 2024
Accelerating Inference in Molecular Diffusion Models with Latent Representations of Protein StructureIan Dunn, David Ryan KoesPageof 12