There are 2 repositories under denovo-design topic.
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
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
Awesome De novo drugs design papers
Preforms De novo protein design using machine learning and PyRosetta to generate a novel protein structure
Official implementation of DrugGEN
(differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)
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
In silico directed evolution
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.