method-machine-learning

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

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

Open Drug Discovery Toolkit

🏗️ Statistical models for biomolecular dynamics 🏗️

Therapeutics Commons (TDC): Multimodal Foundation for Therapeutic Science

molfeat - the hub for all your molecular featurizers

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

Benchmarks for generative chemistry

A tool for retrosynthetic planning

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

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

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

🚂 Python API for Emma's Markov Model Algorithms 🚂

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

Official code repository for GATK versions 4 and up

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