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The Top 23 Deep Learning Drug Discovery Open Source Projects

Open source projects categorized as Deep Learning Drug Discovery
Categories > Machine Learning > Deep Learning
Categories > Drug Discovery
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.
most recent commit 3 months ago
Deepchem ⭐ 4,876
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
dependent packages 8total releases 756most recent commit 3 months agopypi deepchem} Downloads
Torchdrug ⭐ 1,297
A powerful and flexible machine learning platform for drug discovery
most recent commit 6 months ago
Graphein ⭐ 932
Protein Graph Library
dependent packages 1total releases 29most recent commit 4 months agopypi graphein} Downloads
Tdc ⭐ 889
Therapeutics Data Commons: Artificial Intelligence Foundation for Therapeutic Science
dependent packages 4total releases 32most recent commit 4 months agopypi PyTDC} Downloads
Deeppurpose ⭐ 826
A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)
total releases 13most recent commit 6 months ago
Chemicalx ⭐ 657
A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
total releases 10most recent commit 7 months ago
Dgl Lifesci ⭐ 558
Python package for graph neural networks in chemistry and biology
dependent packages 4total releases 17most recent commit a year agopypi dgllife} Downloads
Nequip ⭐ 478
NequIP is a code for building E(3)-equivariant interatomic potentials
total releases 2most recent commit 4 months ago
Openchem ⭐ 450
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
most recent commit 2 years ago
Release ⭐ 232
Deep Reinforcement Learning for de-novo Drug Design
most recent commit 2 years ago
Ligan ⭐ 206
Deep generative models of 3D grids for structure-based drug discovery
most recent commit a year ago
Allegro ⭐ 169
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
most recent commit a year ago
Reinvent4 ⭐ 150
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
most recent commit 3 months ago
Chemml ⭐ 142
ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
dependent packages 1total releases 17most recent commit 6 months agopypi chemml} Downloads
Bidd Molmap ⭐ 125
MolMapNet: An Efficient ConvNet with Knowledge-based Molecular Represenations for Molecular Deep Learning
total releases 10most recent commit 9 months ago
Deeplytough ⭐ 115
DeeplyTough: Learning Structural Comparison of Protein Binding Sites
most recent commit 2 years ago
Chemgan Challenge ⭐ 112
Code for the paper: ChemGAN challenge for drug discovery: can AI reproduce natural chemical diversity? arXiv preprint arXiv:1708.08227.
most recent commit a year ago
Deepscreen ⭐ 85
DEEPScreen: Virtual Screening with Deep Convolutional Neural Networks Using Compound Images
most recent commit 3 years ago
Equidock_public ⭐ 81
EquiDock: geometric deep learning for fast rigid 3D protein-protein docking
most recent commit 2 years ago
Awesome Molecular Docking ⭐ 81
We would like to maintain a list of resources which aim to solve molecular docking and other closely related tasks.
most recent commit a year ago
Drugex ⭐ 74
De Novo Drug Design with RNNs and Transformers
most recent commit 6 months ago
Transformercpi ⭐ 71
TransformerCPI: Improving compound–protein interaction prediction by sequence-based deep learning with self-attention mechanism and label reversal experiments(BIOINFORMATICS 2020) https://doi.org/10.1093/bioinformatics/btaa524
most recent commit 2 years ago
The 5 Most Depended On Deep Learning Drug Discovery Open Source Projects
Deepchem ⭐ 4,876
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
dependent packages 8total releases 756latest release December 08, 2023most recent commit 3 months agopypi deepchem} Downloads
Dgl Lifesci ⭐ 558
Python package for graph neural networks in chemistry and biology
dependent packages 4total releases 17latest release December 21, 2022most recent commit a year agopypi dgllife} Downloads
Tdc ⭐ 889
Therapeutics Data Commons: Artificial Intelligence Foundation for Therapeutic Science
dependent packages 4total releases 32latest release January 27, 2023most recent commit 4 months agopypi PyTDC} Downloads
Graphein ⭐ 932
Protein Graph Library
dependent packages 1total releases 29latest release October 27, 2023most recent commit 4 months agopypi graphein} Downloads
Chemml ⭐ 142
ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
dependent packages 1total releases 17latest release October 08, 2023most recent commit 6 months agopypi chemml} Downloads
The 10 Latest Releases In Deep Learning Drug Discovery Open Source Projects
Deepchem ⭐ 4,876
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
dependent packages 8total releases 756latest release December 08, 2023most recent commit 3 months agopypi deepchem} Downloads
Graphein ⭐ 932
Protein Graph Library
dependent packages 1total releases 29latest release October 27, 2023most recent commit 4 months agopypi graphein} Downloads
Chemml ⭐ 142
ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
dependent packages 1total releases 17latest release October 08, 2023most recent commit 6 months agopypi chemml} Downloads
Toxinpred2 ⭐ 8
An improved method for predicting toxicity of proteins
total releases 2latest release August 16, 2023most recent commit 8 months ago
Aidd Codebase ⭐ 5
Public version of the AIDD consortium code base
total releases 13latest release April 13, 2023most recent commit a year ago
Tdc ⭐ 889
Therapeutics Data Commons: Artificial Intelligence Foundation for Therapeutic Science
dependent packages 4total releases 32latest release January 27, 2023most recent commit 4 months agopypi PyTDC} Downloads
Dgl Lifesci ⭐ 558
Python package for graph neural networks in chemistry and biology
dependent packages 4total releases 17latest release December 21, 2022most recent commit a year agopypi dgllife} Downloads
Nequip ⭐ 478
NequIP is a code for building E(3)-equivariant interatomic potentials
total releases 2latest release June 21, 2022most recent commit 4 months ago
Chemicalx ⭐ 657
A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
total releases 10latest release February 09, 2022most recent commit 7 months ago
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