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
Official implementation of DrugGEN
Preforms De novo protein design using machine learning and PyRosetta to generate a novel protein structure
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.