AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
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Updated
Aug 14, 2024 - Python
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
A bare metal Python library for building and manipulating protein molecular structures
Official implementation of DrugGEN
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.
Code for the paper "Exploiting Pretrained Biochemical Language Models for Targeted Drug Design", to appear in Bioinformatics, Proceedings of ECCB2022.
Awesome De novo drugs design papers
Official implementation of DrugGEN in PyTorch
(differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)
MIMOSA: Multi-constraint Molecule Sampling for Molecule Optimization (AAAI 21')
A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at AstraZeneca.
DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
In silico directed evolution
Preforms De novo protein design using machine learning and PyRosetta to generate a novel protein structure
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