Official implementation of DrugGEN in PyTorch
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Updated
Oct 27, 2023 - Python
Official implementation of DrugGEN in PyTorch
AsymmetriC AutoeNcodEr (ACANE → AkAne). This model is part of MSc Electrochemistry and Battery Technologies project (2022 - 2023), University of Southampton.
De novo cyclic protein polypeptide design using reinforcement learning.
In silico directed evolution
Code for the paper "Exploiting Pretrained Biochemical Language Models for Targeted Drug Design", to appear in Bioinformatics, Proceedings of ECCB2022.
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
Awesome De novo drugs design papers
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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