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q-bio.QM2021
Generating 3D Molecules Conditional on Receptor Binding Sites with Deep Generative Models
Matthew Ragoza, Tomohide Masuda, David Ryan Koes
The goal of structure-based drug discovery is to find small molecules that bind to a given target protein. Deep learning has been used to generate drug-like molecules with certain…
q-bio.QM2021
MOLUCINATE: A Generative Model for Molecules in 3D Space
Michael Arcidiacono, David Ryan Koes
Recent advances in machine learning have enabled generative models for both optimization and de novo generation of drug candidates with desired properties. Previous generative mode…