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Search results for pytorch drug discovery

drug-discovery x

20 search results found

Deeplearningexamples ⭐ 12,073

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

Torchdrug ⭐ 1,297

A powerful and flexible machine learning platform for drug discovery

Graphein ⭐ 932

Protein Graph Library

Chemicalx ⭐ 657

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

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

Openchem ⭐ 450

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

Deep generative models of 3D grids for structure-based drug discovery

Allegro ⭐ 169

Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials

Moldqn Pytorch ⭐ 40

A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".

Gnina Torch ⭐ 33

🔥 PyTorch implementation of GNINA scoring function for molecular docking

Official implementation of DrugGEN

Hyper Dti ⭐ 29

HyperPCM: a HyperNetwork approach to drug-target interaction (DTI) prediction.

Gflownet ⭐ 25

A PyTorch implementation of a Generative Flow Network (GFlowNet) proposed by Bengio et al. (2021)

Molecular Vae ⭐ 19

Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"

A simplified drug discovery pipeline -- generating SMILE molecular with AlphaSMILES, predicting protein structure with AlphaFold, and checking the druggability with fpocket/Amber.

Pocket2drug ⭐ 9

Pytorch implementation of Pocket2Drug: a generative deep learning model to predict binding drugs for ligand-binding sites.

Diffusion Hopping ⭐ 9

DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping

Pocket Cfdm ⭐ 6

Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets

Insilicoq ⭐ 5

Quantum Computing and Machine Learning for Drug Design and Proteins Engineering

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