GitHub topics: drug-discovery

Repositories

Institute-for-Future-Intelligence/aims

AIMS: Artificial Intelligence for Molecular Sciences

Language: TypeScript - Size: 223 MB - Last synced at: about 19 hours ago - Pushed at: about 21 hours ago - Stars: 4 - Forks: 2

sandbox-quantum/Tangelo

A python package for exploring end-to-end chemistry workflows on quantum computers and simulators.

Language: Python - Size: 16.2 MB - Last synced at: about 21 hours ago - Pushed at: about 23 hours ago - Stars: 126 - Forks: 32

NVIDIA/bionemo-framework

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

Language: Jupyter Notebook - Size: 458 MB - Last synced at: about 22 hours ago - Pushed at: about 22 hours ago - Stars: 472 - Forks: 80

mir-group/nequip

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

Language: Python - Size: 4.08 MB - Last synced at: 2 days ago - Pushed at: 2 days ago - Stars: 760 - Forks: 168

openscilab/drux

Drug Release Analysis Framework

Language: Python - Size: 76.2 KB - Last synced at: 1 day ago - Pushed at: 1 day ago - Stars: 6 - Forks: 0

NOCTURNAL: Exploring the dark chemical space. A streamlined computational drug discovery platform from target identification to optimized drug visualization. Featuring a unique molecular optimization algorithm "MutaGen" and an interactive chemical space visualization module "ChemNet". All reinforced behind a modular, fault-tolerant architecture.

Language: Python - Size: 26.5 MB - Last synced at: 2 days ago - Pushed at: 3 days ago - Stars: 3 - Forks: 0

cx-luo/eLabX

An AI driven electronic laboratory notebook (ELN)

Language: Vue - Size: 5.92 MB - Last synced at: 2 days ago - Pushed at: 3 days ago - Stars: 0 - Forks: 0

nrc-cnrc/VNFlow

Framework and data for generative molecular design — Infrastructure et données pour la conception moléculaire générative

Language: Jupyter Notebook - Size: 17.2 MB - Last synced at: 3 days ago - Pushed at: 3 days ago - Stars: 0 - Forks: 0

deepchem/deepchem

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

Language: Python - Size: 561 MB - Last synced at: 3 days ago - Pushed at: 3 days ago - Stars: 6,123 - Forks: 1,893

woutvanw/bio-ai-software-engineering-roadmap

Explore the Bio AI Software Engineering Roadmap to master Python, APIs, and data analysis for AI in biotech. Join the journey on GitHub! 🐙✨

Size: 5.86 KB - Last synced at: 2 days ago - Pushed at: 2 days ago - Stars: 0 - Forks: 0

opentargets/gentropy

Open Targets python framework for post-GWAS analysis

Language: Jupyter Notebook - Size: 32.7 MB - Last synced at: 3 days ago - Pushed at: 3 days ago - Stars: 41 - Forks: 12

phseidl/jku-ml-seminar

Seminar Project and Master Thesis at IML

Language: Jupyter Notebook - Size: 149 MB - Last synced at: 4 days ago - Pushed at: 4 days ago - Stars: 5 - Forks: 1

NVIDIA/DeepLearningExamples

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

Language: Jupyter Notebook - Size: 104 MB - Last synced at: 4 days ago - Pushed at: 12 months ago - Stars: 14,415 - Forks: 3,355

mir-group/allegro

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

Language: Python - Size: 548 KB - Last synced at: 5 days ago - Pushed at: 5 days ago - Stars: 416 - Forks: 58

babilonczyk/bio-ai-software-engineering-roadmap

Roadmap to becoming a Bio AI Software Engineer - combining machine learning, bioinformatics, and software engineering to build the future of biotechnology.

Size: 4.88 KB - Last synced at: 5 days ago - Pushed at: 5 days ago - Stars: 0 - Forks: 0

Prospero1988/logD_predictor

Prediction of CHI logD from ¹H/¹³C NMR spectra and molecular fingerprints using ML and deep learning.

Language: Python - Size: 102 MB - Last synced at: 5 days ago - Pushed at: 5 days ago - Stars: 1 - Forks: 0

RubenVG02/BioInsectiNet

This Python project uses neural networks and genetic algorithms to design bioinsecticide compounds targeting specific proteins. By leveraging IC50 values from FASTA sequences, it generates and optimizes SMILES representations, enhancing the efficacy and specificity of bioinsecticides.

Language: Python - Size: 1.09 GB - Last synced at: 5 days ago - Pushed at: 5 days ago - Stars: 4 - Forks: 0

xianglin226/Benchmarking-Single-Cell-Perturbation

Single-Cell (Perturbation) Model Library

Language: Python - Size: 18.4 MB - Last synced at: 6 days ago - Pushed at: 6 days ago - Stars: 64 - Forks: 4

aurmandi/VEGFR2-Drug-Discovery

Instructions used in the article: ""

Size: 17.4 MB - Last synced at: 7 days ago - Pushed at: 8 days ago - Stars: 1 - Forks: 0

chemprop/chemprop

Message Passing Neural Networks for Molecule Property Prediction

Language: Python - Size: 844 MB - Last synced at: 8 days ago - Pushed at: 8 days ago - Stars: 2,040 - Forks: 659

ersilia-os/ersilia

The Ersilia Model Hub, a repository of AI/ML models for infectious and neglected disease research.

Language: Python - Size: 62.7 MB - Last synced at: 8 days ago - Pushed at: 8 days ago - Stars: 265 - Forks: 162

tandemai-inc/rdkit-mcp-server

MCP server that enables language models to interact with RDKit through natural language

Language: Python - Size: 58.6 KB - Last synced at: 9 days ago - Pushed at: 9 days ago - Stars: 22 - Forks: 3

AstraZeneca/chemicalx

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

Language: Python - Size: 20.4 MB - Last synced at: 7 days ago - Pushed at: almost 2 years ago - Stars: 747 - Forks: 95

gnina/gnina

A deep learning framework for molecular docking

Language: C++ - Size: 240 MB - Last synced at: 7 days ago - Pushed at: 25 days ago - Stars: 744 - Forks: 162

Merck/matcher

Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over searching structure/activity relationships (SAR) derived from large datasets, and takes the form of an accessible web application with simple deployment. Matcher is built around the mmpdb platform.

Language: Python - Size: 7.41 MB - Last synced at: 8 days ago - Pushed at: over 1 year ago - Stars: 61 - Forks: 10

epam/Indigo-ELN-v.-2.0

Indigo ELN - Open Source Chemistry Electronic Lab Notebook

Language: Java - Size: 177 MB - Last synced at: 1 day ago - Pushed at: 1 day ago - Stars: 42 - Forks: 23

gmum/mldd23

The repository for the course "Machine Learning in Drug Design" taught at the Jagiellonian University in 2023. The page is hosted by the machine learning research group GMUM.

Language: HTML - Size: 9.8 MB - Last synced at: 9 days ago - Pushed at: about 2 years ago - Stars: 24 - Forks: 16

changzhiai/IANN

IANN (InterAtomic Neural Network) is an equivariant interatomic neural network potential package

Language: Python - Size: 6.28 MB - Last synced at: 11 days ago - Pushed at: 11 days ago - Stars: 0 - Forks: 0

forlilab/Meeko

Interface for AutoDock, molecule parameterization

Language: Python - Size: 7.57 MB - Last synced at: 7 days ago - Pushed at: 8 days ago - Stars: 261 - Forks: 56

virtualramblas/awesome-deep-learning-4-life-sciences

A collection of resources for Deep Learning in Python for Life Sciences (with focus on biotech and pharma).

Size: 1.73 MB - Last synced at: about 9 hours ago - Pushed at: 29 days ago - Stars: 138 - Forks: 25

JuDFTteam/best-of-atomistic-machine-learning

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

Size: 5.27 MB - Last synced at: 12 days ago - Pushed at: 12 days ago - Stars: 519 - Forks: 43

epam/Indigo

Universal cheminformatics toolkit, utilities and database search tools

Language: C++ - Size: 236 MB - Last synced at: 6 days ago - Pushed at: 6 days ago - Stars: 357 - Forks: 116

JyotismoyKalita/DrugDetectClassify-IITG

A Drug Detection model and a Drug Classification model using Logistic Regression with molecular descriptors and fingerprints extracted from SMILES strings of the molecules. This project is a part of Summer Internship at IIT Guwahati

Language: Jupyter Notebook - Size: 170 MB - Last synced at: 13 days ago - Pushed at: 13 days ago - Stars: 2 - Forks: 0

ashvardanian/usearch-molecules

Searching for structural similarities across billions of molecules in milliseconds

Language: Python - Size: 3.45 MB - Last synced at: 12 days ago - Pushed at: over 1 year ago - Stars: 84 - Forks: 9

jhylin/Data_in_life_blog

Pharmaceutical research, data science and cheminformatics blog

Language: HTML - Size: 273 MB - Last synced at: 14 days ago - Pushed at: 15 days ago - Stars: 0 - Forks: 0

radh55sh/BAPULM

Binding affinity prediction for drug discovery

Language: Python - Size: 253 KB - Last synced at: 14 days ago - Pushed at: 15 days ago - Stars: 7 - Forks: 0

Vendogor/DataCon2025_SymmetryGroup Fork of kirill1604/The-symmetry-group

ITMO DataCon 2025: Hacking Drug Discovery/Design with Computational Pharmacology

Language: Jupyter Notebook - Size: 16.4 MB - Last synced at: 14 days ago - Pushed at: 15 days ago - Stars: 1 - Forks: 0

chemosim-lab/ProLIF

Interaction Fingerprints for protein-ligand complexes and more

Language: Python - Size: 11.5 MB - Last synced at: 14 days ago - Pushed at: 14 days ago - Stars: 428 - Forks: 82

Dy1365/smiles2dta-demo

A Streamlit app for predicting drug-target binding affinity using a trained CNN model. Input SMILES strings and protein sequences for fast and accurate predictions.

Size: 1.95 KB - Last synced at: 16 days ago - Pushed at: 16 days ago - Stars: 0 - Forks: 0

CodewithRajDeep/MediCare_Management-platform

Empowering researchers, educators, and contributors in the field of drug discovery through molecular visualization, real-time collaboration, and data-driven insights.

Language: TypeScript - Size: 1.56 MB - Last synced at: 15 days ago - Pushed at: 16 days ago - Stars: 1 - Forks: 0

Acellera/moleculekit

MoleculeKit: Your favorite molecule manipulation kit

Language: Python - Size: 115 MB - Last synced at: 12 days ago - Pushed at: 16 days ago - Stars: 226 - Forks: 41

inoue0426/awesome-computational-biology

Awesome list of computational biology.

Size: 114 KB - Last synced at: 11 days ago - Pushed at: 9 months ago - Stars: 96 - Forks: 5

Mansur090909/Drug_Potency_PredictionML

Allows users to investigate a target protein / disease, and generate a machine learning model to predict potency in any compound (in SMILES format) against that target as represented by the pIC50 metric.

Language: Python - Size: 226 KB - Last synced at: 17 days ago - Pushed at: 17 days ago - Stars: 1 - Forks: 0

awslabs/dgl-lifesci

Python package for graph neural networks in chemistry and biology

Language: Python - Size: 963 KB - Last synced at: 11 days ago - Pushed at: almost 2 years ago - Stars: 763 - Forks: 161

sreyas-creator/RPAT

Evaluate rocket performance with RPAT. Analyze payload capacity and delta-v trends for LEO, GTO, and TLI missions. 🚀🌌

Size: 1.95 KB - Last synced at: 15 days ago - Pushed at: 15 days ago - Stars: 0 - Forks: 0

yjcyxky/antibody-dl

A Collection of Platform, Tools, and Resources for Antibody Engineering

Language: Python - Size: 12.7 KB - Last synced at: 10 days ago - Pushed at: about 2 years ago - Stars: 17 - Forks: 6

SeonghwanSeo/PharmacoNet

Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)

Language: Python - Size: 15.1 MB - Last synced at: 17 days ago - Pushed at: 18 days ago - Stars: 73 - Forks: 7

fastdatascience/drug_named_entity_recognition

Language: Jupyter Notebook - Size: 11.4 MB - Last synced at: 18 days ago - Pushed at: 18 days ago - Stars: 25 - Forks: 12

MolecularAI/REINVENT4

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

Language: Python - Size: 1.24 GB - Last synced at: 18 days ago - Pushed at: 18 days ago - Stars: 522 - Forks: 149

afloresep/SPQR

SPQR (Streaming Product QuantIzation for moleculaR data): Streaming Product Quantization (PQ) for large-scale clustering of molecular data (or other high-dimensional data) to form approximate clustering in a streaming fashion, without requiring all data to be in memory at once

Language: Python - Size: 39.1 MB - Last synced at: 19 days ago - Pushed at: 19 days ago - Stars: 1 - Forks: 0

CDDLeiden/QSPRpred

A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.

Language: Jupyter Notebook - Size: 62 MB - Last synced at: 4 days ago - Pushed at: 5 months ago - Stars: 70 - Forks: 11

Vcarmelli/Internship-AI-drug-discovery

A web application focuses on visualizing molecular docking results for peptide–protein interactions in a clear, interactive interface to support antiviral drug research

Language: HTML - Size: 3.32 MB - Last synced at: 19 days ago - Pushed at: 19 days ago - Stars: 0 - Forks: 0

xHaMMaDy/AD-scRNA2QSAR

A comprehensive computational pipeline that bridges single-cell genomics and cheminformatics to accelerate Alzheimer's Disease research. This project integrates advanced bioinformatics and machine learning to create a seamless workflow from raw single-cell RNA sequencing data to predictive drug discovery models.

Language: Jupyter Notebook - Size: 2.32 MB - Last synced at: 20 days ago - Pushed at: 20 days ago - Stars: 6 - Forks: 0

ribesstefano/PROTAC-Splitter

PROTAC-Splitter is a machine learning framework designed for automated annotation of PROTAC substructures.

Language: Jupyter Notebook - Size: 374 MB - Last synced at: 20 days ago - Pushed at: 20 days ago - Stars: 7 - Forks: 1

AkshaySyal/Predictive-Modeling-with-BELKA-Chemical-Libraries

A machine learning–driven project that predicts small molecule–protein binding using the BELKA dataset, aiming to accelerate drug discovery by modeling interactions across vast chemical space.

Language: Jupyter Notebook - Size: 2.21 MB - Last synced at: 21 days ago - Pushed at: 21 days ago - Stars: 0 - Forks: 0

engkinandatama/curated_compound_analysis

Semi-automated pipeline for compound data curation (PubChem API) and target prediction (SwissTargetPrediction) with logging, validation, and web automation support.

Language: Jupyter Notebook - Size: 44.9 KB - Last synced at: 11 days ago - Pushed at: 21 days ago - Stars: 0 - Forks: 0

gersteinlab/GenAI4Drug

[Briefings in Bioinformatics] A Survey of Generative AI for de novo Drug Design

Size: 2.19 MB - Last synced at: 20 days ago - Pushed at: 8 months ago - Stars: 88 - Forks: 6

Dazai210/AD-scRNA2QSAR

Accelerate Alzheimer's Disease research with our AD-scRNA2QSAR pipeline. Transform scRNA-seq data into QSAR models seamlessly. 🌟🛠️

Language: Jupyter Notebook - Size: 2.31 MB - Last synced at: 22 days ago - Pushed at: 22 days ago - Stars: 0 - Forks: 0

AstraZeneca/awesome-drug-discovery-knowledge-graphs

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)

Size: 413 KB - Last synced at: 5 days ago - Pushed at: 2 months ago - Stars: 232 - Forks: 25

AstraZeneca/kgem-in-drug-discovery

Code to accompany the "Understanding the Performance of Knowledge Graph Embeddings in Drug Discovery" manuscript (Artificial Intelligence in the Life Sciences, 2022)

Language: Python - Size: 274 KB - Last synced at: 22 days ago - Pushed at: 22 days ago - Stars: 34 - Forks: 6

AlgoMole/MolCRAFT

Official repository for MolCRAFT series

Language: Jupyter Notebook - Size: 55.3 MB - Last synced at: 22 days ago - Pushed at: 22 days ago - Stars: 100 - Forks: 8

pritampanda15/Drug-Designing

Drug Discovery Methods | Drug Designing Pipelines

Language: Jupyter Notebook - Size: 142 MB - Last synced at: 4 days ago - Pushed at: 9 months ago - Stars: 2 - Forks: 1

sustainable-processes/summit

Optimising chemical reactions using machine learning

Language: Jupyter Notebook - Size: 47.4 MB - Last synced at: 17 days ago - Pushed at: 11 months ago - Stars: 132 - Forks: 29

OpenFreeEnergy/alchemiscale

a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home

Language: Python - Size: 3.6 MB - Last synced at: 7 days ago - Pushed at: 9 days ago - Stars: 28 - Forks: 9

coleygroup/shepherd

Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 oral]

Language: Python - Size: 266 MB - Last synced at: 23 days ago - Pushed at: 23 days ago - Stars: 72 - Forks: 5

BioPandas/biopandas

Working with molecular structures in pandas DataFrames

Language: Python - Size: 22.3 MB - Last synced at: 4 days ago - Pushed at: about 1 year ago - Stars: 731 - Forks: 119

theislab/chemCPA

Code for "Predicting Cellular Responses to Novel Drug Perturbations at a Single-Cell Resolution", NeurIPS 2022.

Language: Jupyter Notebook - Size: 234 MB - Last synced at: 7 days ago - Pushed at: 6 months ago - Stars: 118 - Forks: 28

NVIDIA-BioNeMo-blueprints/generative-virtual-screening

NVIDIA BioNeMo blueprint for generative AI-based virtual screening

Language: Jupyter Notebook - Size: 123 KB - Last synced at: 12 days ago - Pushed at: 5 months ago - Stars: 70 - Forks: 32

aidd-msca/registry-factory

An abstract implementation of the registry design pattern proposed in (Hartog et. al., 2023). Provides a factory for registries that dynamically organize modular functionalities.

Language: Python - Size: 1.82 MB - Last synced at: 3 days ago - Pushed at: about 1 year ago - Stars: 11 - Forks: 0

OpenBioSim/biosimspace

An interoperable Python framework for biomolecular simulation.

Language: Python - Size: 39.3 MB - Last synced at: 11 days ago - Pushed at: 11 days ago - Stars: 118 - Forks: 18

kirmedvedev/DrugDomain

DrugDomain database

Language: Python - Size: 12.9 MB - Last synced at: 26 days ago - Pushed at: 26 days ago - Stars: 2 - Forks: 3

janumiko/ReAgentAI

PydanticAI Agent for chemistry related tasks including the retrosynthesis of chemical compounds.

Language: Python - Size: 1.84 MB - Last synced at: 26 days ago - Pushed at: 26 days ago - Stars: 7 - Forks: 1

rdkit/rdkit-js

A powerful cheminformatics and molecule rendering toolbelt for JavaScript, powered by RDKit .

Language: Dockerfile - Size: 14 MB - Last synced at: 27 days ago - Pushed at: about 1 month ago - Stars: 195 - Forks: 38

asarigun/awesome-denovo-papers

Awesome De novo drugs design papers

Size: 57.6 KB - Last synced at: 12 days ago - Pushed at: over 1 year ago - Stars: 88 - Forks: 12

Thiagomenezes12/Augmented-Nature-UniProt-MCP-Server

Explore the Unofficial UniProt MCP Server, your gateway to advanced protein analysis with 26 specialized tools. Join the community and enhance your research capabilities today! 🐙🌟

Language: JavaScript - Size: 3.2 MB - Last synced at: 28 days ago - Pushed at: 28 days ago - Stars: 0 - Forks: 0

RyanWangZf/PyTrial

PyTrial: A Comprehensive Platform for Artificial Intelligence for Drug Development

Language: Python - Size: 5.86 MB - Last synced at: 24 days ago - Pushed at: over 1 year ago - Stars: 109 - Forks: 21

flyflyck/Phenotype_Prediction

Predict phenotypes using tree-based models on the UK Biobank dataset. Explore XGBoost, LightGBM, and more for enhanced prediction accuracy. 🌳🐙

Language: Python - Size: 1.73 MB - Last synced at: 29 days ago - Pushed at: 29 days ago - Stars: 0 - Forks: 0

M-Garrigues/Quantum-Docking

As part of the Blaise Pascal's [Re]Generative Quantum Challenge, we attempt to use neutral atoms to speed up molecular docking.

Language: Jupyter Notebook - Size: 25.4 MB - Last synced at: 29 days ago - Pushed at: 29 days ago - Stars: 6 - Forks: 3

BIMSBbioinfo/PocketVina

GPU-accelerated protein-ligand docking with automated pocket detection, exploring through multi-pocket conditioning. Official Implementation of PocketVina

Language: C++ - Size: 4.15 MB - Last synced at: 29 days ago - Pushed at: 29 days ago - Stars: 47 - Forks: 5

Dmanuell/Quantum-DFT-Benchmarking

# Quantum-DFT-BenchmarkingThis repository offers DFT calculations that benchmark quantum algorithms, focusing on the thio-Michael addition mechanism in CDK12 inhibitors. Explore our findings and contribute to advancing quantum computing in molecular simulations! 🧬🌌

Language: Shell - Size: 473 KB - Last synced at: 30 days ago - Pushed at: 30 days ago - Stars: 0 - Forks: 0