Popular GitHub Repositories for Denovo Design

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

Official implementation of DrugGEN: Target Specific De Novo Design of Drug Candidate Molecules with Graph Transformer-based Generative Adversarial Networks

Preforms De novo protein design using machine learning and PyRosetta to generate a novel protein structure

(differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)