Top 20 drug-discovery Open-Source Projects

• DeepLearningExamples

  7 12,660 6.1 Jupyter Notebook

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

  

• deepchem

  4 5,153 9.9 Python

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

  

• InfluxDB

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  Power Real-Time Data Analytics at Scale. Get real-time insights from all types of time series data with InfluxDB. Ingest, query, and analyze billions of data points in real-time with unbounded cardinality.

  

• chemprop

  1 1,565 9.9 Python

  Message Passing Neural Networks for Molecule Property Prediction

  

• torchdrug

  3 1,397 5.7 Python

  A powerful and flexible machine learning platform for drug discovery

  

• graphein

  2 986 7.8 Jupyter Notebook

  Protein Graph Library

• DeepPurpose

  1 917 4.6 Jupyter Notebook

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

• chemicalx

  5 700 3.1 Python

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

  

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• OpenChem

  1 658 0.0 Python

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

Project mention: Computational Chemistry Using PyTorch | news.ycombinator.com | 2023-07-22

• EquiBind

  2 452 0.0 Python

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

• datamol

  1 426 9.0 Python

  Molecular Processing Made Easy.

  

• equidock_public

  1 223 0.0 Roff

  EquiDock: geometric deep learning for fast rigid 3D protein-protein docking

• awesome-drug-discovery-knowledge-graphs

  1 169 2.7

  A collection of research papers, datasets and software related to knowledge graphs for drug discovery. Accompanies the paper "A review of biomedical datasets relating to drug discovery: a knowledge graph perspective" (Briefings in Bioinformatics, 2022)

  

Project mention: An Introduction to Knowledge Graphs | news.ycombinator.com | 2024-03-12

https://github.com/AstraZeneca/awesome-drug-discovery-knowle...

[1] Gene sequencing accelerates with custom hardware

• bidd-molmap

  1 134 4.2 Jupyter Notebook

  MolMapNet: An Efficient ConvNet with Knowledge-based Molecular Represenations for Molecular Deep Learning

• clamp

  1 79 7.0 Python

  Code for the paper Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human Language (by ml-jku)

  

• typedb-bio

  1 73 4.6 Python

  TypeDB Bio: Biomedical Knowledge Graph

  

• skywalkR

  1 43 0.0 R

  code for Gogleva et al manuscript

  

• Scopy

  1 42 10.0 Python

  An integrated negative design python library for desirable HTS/VS database design

• enrich_omics

  2 17 3.6 Python

  A python package to explore pathways, diseases and drugs associated to a list of targets (genes, proteins, etc)

• prtm

  1 16 9.1 Python

  Deep learning for protein science

Project mention: Show HN: Prtm – Protein Models in PyTorch | news.ycombinator.com | 2023-11-09

• DrugDiscovery-Tox21

  1 16 0.0 Jupyter Notebook

  Drug discovery project by making use of the Tox-21 dataset.

• SaaSHub

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drug-discovery related posts

• Query

  1 project | /r/comp_chem | 25 Sep 2022

• Deepchem – Democratizing Deep-Learning for Drug Discovery

  1 project | news.ycombinator.com | 19 Jul 2022

• [R] EquiBind: Geometric Deep Learning for Drug Binding Structure Prediction

  1 project | /r/MachineLearning | 16 Jul 2022

• Deepchem dataset load_tox21()

  1 project | /r/CompDrugNerds | 30 Jan 2022

• Researchers Open-Source ‘TorchDrug’: A PyTorch-Based Machine Learning Platform Designed For Drug Discovery

  1 project | /r/ArtificialInteligence | 27 Oct 2021

• TorchDrug: A Powerful and Flexible Machine Learning Platform for Drug Discovery

  1 project | /r/chemistry | 12 Aug 2021

• [P] TorchDrug: A Powerful and Flexible Machine Learning Platform for Drug Discovery

  1 project | /r/MachineLearning | 12 Aug 2021
• A note from our sponsor - SaaSHub
  www.saashub.com | 12 May 2024

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