drug-discovery

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NVIDIA /DeepLearningExamples

Star14.1k

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

nlp translation computer-vision deep-learning mxnet tensorflow pytorch speech-synthesis speech-recognition forecasting drug-discovery recommender-systems paddlepaddle tensorflow2 large-language-models

UpdatedAug 12, 2024
Jupyter Notebook

deepchem /deepchem

Star5.9k

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

deep-learning biology drug-discovery quantum-chemistry materials-science hacktoberfest

UpdatedMar 19, 2025
Python

chemprop /chemprop

Star1.9k

Message Passing Neural Networks for Molecule Property Prediction

machine-learning chemistry neural-networks drug-discovery

UpdatedMar 13, 2025
Python

DeepGraphLearning /torchdrug

Star1.5k

A powerful and flexible machine learning platform for drug discovery

deep-learning pytorch drug-discovery graph-neural-networks

UpdatedAug 12, 2024
Python

a-r-j /graphein

Sponsor

Star1.1k

Protein Graph Library

python bioinformatics deep-learning structural-biology protein-data-bank protein-structure computational-biology pytorch protein drug-discovery rna interactome protein-design interactomics geometric-deep-learning ppi-networks graph-neural-networks pytorch-geometric gene-regulatory-networks dgl

UpdatedMar 3, 2025
Jupyter Notebook

mims-harvard /TDC

Star1.1k

Therapeutics Commons (TDC-2): Multimodal Foundation for Therapeutic Science

machine-learning bioinformatics medicine deep-learning chemistry cheminformatics biology artificial-intelligence benchmarks drug-discovery datasets precision-medicine biotech biomedicine therapeutics

UpdatedFeb 17, 2025
Jupyter Notebook

kexinhuang12345 /DeepPurpose

Star1k

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

bioinformatics deep-learning toolkit ddi drug-discovery drug-repurposing ppi protein-protein-interaction side-effects qsar virtual-screening protein-function-prediction drug-drug-interaction drug-target-interactions covid19 drug-target-interaction dti-prediction drug-property-prediction repurposing-drugs

UpdatedJun 10, 2024
Jupyter Notebook

molecularsets /moses

Star873

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

benchmark machine-learning drug-discovery generative-models

UpdatedJul 8, 2024
Python

awslabs /dgl-lifesci

Star746

Python package for graph neural networks in chemistry and biology

bioinformatics deep-learning cheminformatics molecule drug-discovery geometric-deep-learning graph-neural-networks dgl

UpdatedNov 1, 2023
Python

AstraZeneca /chemicalx

Star732

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

machine-learning deep-learning chemistry geometry biology torch pytorch drug-discovery drug smiles pharma geometric-deep-learning graph-neural-network drug-interaction polypharmacy smiles-strings deep-chemistry drug-pair torchdrug

UpdatedSep 11, 2023
Python

BioPandas /biopandas

Star721

Working with molecular structures in pandas DataFrames

bioinformatics pdb molecular-structures pandas-dataframe protein-structure molecule computational-biology drug-discovery molecules mol2 pdb-files

UpdatedAug 1, 2024
Python

Mariewelt /OpenChem

Star697

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

machine-learning deep-neural-networks deep-learning computational-biology pytorch computational-chemistry drug-discovery drug-design predictive-modeling graph-convolutional-networks qsar

UpdatedNov 26, 2023
Python

mir-group /nequip

Star696

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

machine-learning deep-learning molecular-dynamics pytorch computational-chemistry drug-discovery materials-science atomistic-simulations force-fields interatomic-potentials

UpdatedFeb 20, 2025
Python

gnina /gnina

Star677

A deep learning framework for molecular docking

cheminformatics computational-chemistry drug-discovery convolutional-neural-networks molecular-modeling

UpdatedMar 4, 2025
C++

junxia97 /awesome-pretrain-on-molecules

Star517

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

awesome molecule survey computational-chemistry drug-discovery transfer-learning gnns finetuning self-supervised-learning graph-representation-learning molecular-representation-learning drug-discovery-and-development chemical-language-models

UpdatedJun 17, 2023

HannesStark /EquiBind

Star497

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

geometry proteins protein-structure drug-discovery molecules graph-neural-networks equivariance

UpdatedFeb 19, 2025
Python

datamol-io /datamol

Star482

Molecular Processing Made Easy.

python cheminformatics molecule drug-discovery rdkit drug-design molecules medicinal-chemistry

UpdatedJun 10, 2024
Python

JuDFTteam /best-of-atomistic-machine-learning

Star454

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

molecular-dynamics density-functional-theory computational-chemistry scientific-computing drug-discovery quantum-chemistry awesome-list materials-informatics condensed-matter electronic-structure surrogate-models atomistic-machine-learning interatomic-potentials scientific-machine-learning materials-discovery computational-materials-science best-of-list ai4science

UpdatedMar 20, 2025

MolecularAI /REINVENT4

Star438

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

reinforcement-learning ai deep-learning chemistry cheminformatics ml neural-networks drug-discovery transfer-learning drug-design denovo-design molecule-generation astrazeneca generative-ai

UpdatedMar 11, 2025
Python

chemosim-lab /ProLIF

Star394

Interaction Fingerprints for protein-ligand complexes and more

cheminformatics molecular-dynamics drug-discovery docking rdkit drug-design mdanalysis

UpdatedMar 14, 2025
Python

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