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Found 3 papers, 3 papers with code
Generating 3D Molecules Conditional on Receptor Binding Sites with Deep Generative Models
The goal of structure-based drug discovery is to find small molecules that bind to a given target protein.
Learning a Continuous Representation of 3D Molecular Structures with Deep Generative Models
Machine learning in drug discovery has been focused on virtual screening of molecular libraries using discriminative models.
Generating 3D Molecular Structures Conditional on a Receptor Binding Site with Deep Generative Models
We show that valid and unique molecules can be readily sampled from the variational latent space defined by a reference `seed' structure and generated structures have reasonable interactions with the binding site.
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