Papers about Structure-based Drug Design (SBDD)

Protein Graph Library

Universal Graph Transformer Self-Attention Networks (TheWebConf WWW 2022) (Pytorch and Tensorflow)

Orientation of the protein-protein interaction network using network diffusion techniques

CMap Notebooks for LINCS 2020 Workshop

A powerful and flexible machine learning platform for drug discovery

Official repository of the paper "Exploiting Food Embeddings for Ingredient Substitution".

Toolbox - generic utilities for data processing (e.g., parsing, proximity, guild scoring, etc...)

Message Passing Neural Networks for Molecule Property Prediction

Mass Spectrometry for Small Molecules using Deep Learning

Deep Network Fusion (deepNF)