Official implementation of DrugGEN in PyTorch
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Updated
Oct 27, 2023 - Python
Official implementation of DrugGEN in PyTorch
De novo cyclic protein polypeptide design using reinforcement learning.
AsymmetriC AutoeNcodEr (ACANE → AkAne). This model is part of MSc Electrochemistry and Battery Technologies project (2022 - 2023), University of Southampton.
In silico directed evolution
A bare metal Python library for building and manipulating protein molecular structures
MIMOSA: Multi-constraint Molecule Sampling for Molecule Optimization (AAAI 21')
(differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)
Preforms De novo protein design using machine learning and PyRosetta to generate a novel protein structure
Official implementation of DrugGEN
DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at AstraZeneca.
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
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