method-machine-learning

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

Cryptic binding pocket discovery from conformational ensembles. Open-source, reproducible, size-robust benchmarks against fpocket, PocketMiner and CryptoBench.

Open Drug Discovery Toolkit

molfeat - the hub for all your molecular featurizers

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

Therapeutics Commons (TDC): Multimodal Foundation for Therapeutic Science

Benchmarks for generative chemistry

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

Descriptor computation(chemistry) and (optional) storage for machine learning

🏗️ Statistical models for biomolecular dynamics 🏗️

A tool for retrosynthetic planning

Prediction of binding residues for metal ions, nucleic acids, and small molecules.

🚂 Python API for Emma's Markov Model Algorithms 🚂

Single-cell analysis in Python. Scales to >100M cells.

Official code repository for GATK versions 4 and up

Predict protein-ligand and catalytic pockets and perform molecular docking of a specific ligand to each predicted pocket.