drug-discovery topic

Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.

ncfrey

Working with molecular structures in pandas DataFrames

BioPandas

Code for the paper: ChemGAN challenge for drug discovery: can AI reproduce natural chemical diversity? arXiv preprint arXiv:1708.08227.

benstaf

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

pcko1

Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by David Mobley.

MobleyLab

A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)

kexinhuang12345

Protein Graph Library

a-r-j

A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)

AstraZeneca

Therapeutics Commons: Artificial Intelligence Foundation for Therapeutic Science

mims-harvard

Message Passing Neural Networks for Molecule Property Prediction

chemprop