drug-discovery

Turn any AI agent into an AI Scientist. The #1 Agent Skills library for science, used by 190,000+ scientists worldwide. 165 ready-to-use validated skills plus 100+ scientific databases covering biology, chemistry, medicine, and drug discovery. Compatible with Cursor, Claude Code, Codex, Pi, Antigravity, and the open Agent Skills standard.

State-of-the-Art Deep Learning scripts organized by models - easy to train and deploy with reproducible accuracy and performance on enterprise-grade infrastructure.

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

Official repository for the Boltz biomolecular interaction models

Message Passing Neural Networks for Molecule Property Prediction

A powerful and flexible machine learning platform for drug discovery

Therapeutics Commons (TDC): Multimodal Foundation for Therapeutic Science

Protein Graph Library

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

An AI co-scientist running on your desktop. Claude Science but better.

BoltzGen: Toward Universal Binder Design

Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models

A deep learning framework for molecular docking

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

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

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

Working with molecular structures in pandas DataFrames

🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

ScienceClaw is a personal research assistant built with LangChain DeepAgents and AIO Sandbox infrastructure, adopting a completely new architecture beyond OpenClaw. It offers stronger security, better transparency, and a more user-friendly experience.

Molecular Processing Made Easy.

EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein

Interaction Fingerprints for protein-ligand complexes and more