#Denovo-design

MolecularAI

REINVENT4

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

pcko1

Deep-Drug-Coder

A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at AstraZeneca.

HUBioDataLab

DrugGEN

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

asarigun

awesome-denovo-papers

Awesome De novo drugs design papers

sarisabban

RamaNet

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

pregHosh

MolCraftDiffusion

A generative AI framework for 3D molecular generation and data-driven molecular design in computational chemistry.