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

(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')

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

Official implementation of DrugGEN in PyTorch

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.