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Oct 19, 2023 - Python
denovo-design
Here are 17 public repositories matching this topic...
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
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Aug 14, 2024 - Python
A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at AstraZeneca.
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Mar 24, 2023 - Python
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Apr 22, 2022 - Jupyter Notebook
DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
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Mar 16, 2023 - Python
Awesome De novo drugs design papers
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Nov 21, 2023
Preforms De novo protein design using machine learning and PyRosetta to generate a novel protein structure
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Jan 3, 2022 - Python
Official implementation of DrugGEN
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Jul 31, 2024 - Python
(differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)
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Jul 17, 2023 - Python
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Mar 16, 2023 - Jupyter Notebook
MIMOSA: Multi-constraint Molecule Sampling for Molecule Optimization (AAAI 21')
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Jul 17, 2023 - Python
Code for the paper "Exploiting Pretrained Biochemical Language Models for Targeted Drug Design", to appear in Bioinformatics, Proceedings of ECCB2022.
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Feb 26, 2024 - Jupyter Notebook
A bare metal Python library for building and manipulating protein molecular structures
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Aug 3, 2024 - Python
Official implementation of DrugGEN in PyTorch
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Oct 27, 2023 - Python
In silico directed evolution
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May 19, 2022 - Python
De novo cyclic protein polypeptide design using reinforcement learning.
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Mar 1, 2024 - Python
AsymmetriC AutoeNcodEr (ACANE → AkAne). This model is part of MSc Electrochemistry and Battery Technologies project (2022 - 2023), University of Southampton.
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Jun 11, 2024 - Python
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