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Chemical Science|March 31, 2022
Generating 3D molecules conditional on receptor binding sites with deep generative modelsMatthew Ragoza, Tomohide Masuda, David Ryan KoesJournal of Cheminformatics|June 10, 2021
GNINA 1.0: molecular docking with deep learningAndrew T McNutt, Paul Francoeur, Rishal Aggarwal, et al.Journal of Computer-Aided Molecular Design|September 5, 2016
A D3R prospective evaluation of machine learning for protein-ligand scoringJocelyn Sunseri, Matthew Ragoza, Jasmine Collins, et al.Journal of Molecular Graphics & Modelling|June 26, 2018
Visualizing convolutional neural network protein-ligand scoringJoshua Hochuli, Alec Helbling, Tamar Skaist, et al.Journal of Chemical Information and Modeling|April 4, 2017
Protein-Ligand Scoring with Convolutional Neural NetworksMatthew Ragoza, Joshua Hochuli, Elisa Idrobo, et al.IBM Journal of Research and Development|April 19, 2021
The Pharmit Backend: A Computer Systems Approach to Enabling Interactive Online Drug DiscoveryDavid Ryan KoesMolecules (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 5