drug-discovery

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

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)

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

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

Python package for graph neural networks in chemistry and biology

A deep learning framework for molecular docking

A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)

Working with molecular structures in pandas DataFrames

OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research

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

[IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models

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

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

Molecular Processing Made Easy.

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