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10/28/2021
Generating 3D Molecules Conditional on Receptor Binding Sites with Deep Generative Models
The goal of structure-based drug discovery is to find small molecules th...
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10/17/2020
Learning a Continuous Representation of 3D Molecular Structures with Deep Generative Models
Machine learning methods in drug discovery have primarily focused on vir...
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10/16/2020
SidechainNet: An All-Atom Protein Structure Dataset for Machine Learning
Despite recent advancements in deep learning methods for protein structu...
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12/10/2019
libmolgrid: GPU Accelerated Molecular Gridding for Deep Learning Applications
There are many ways to represent a molecule as input to a machine learni...
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03/06/2018
Visualizing Convolutional Neural Network Protein-Ligand Scoring
Protein-ligand scoring is an important step in a structure-based drug de...
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10/20/2017