Drug Discovery

Message Passing Neural Networks for Molecule Property Prediction

NequIP is a code for building E(3)-equivariant interatomic potentials

BioNeMo Recipes: For building and adapting AI models in drug discovery at scale

P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.

The Ersilia Model Hub, an open-source repository and CLI of AI/ML models for infectious and neglected disease research.

MoleculeKit: Your favorite molecule manipulation kit

Awesome list of computational biology.