#Drug-discovery
Showing 51 of 51 repositories tagged #drug-discovery, ranked by stars
Turn any AI agent into an AI Scientist. The #1 Agent Skills library for science, used by 160,000+ scientists worldwide. 140 ready-to-use skills plus 100+ scientific databases covering biology, chemistry, medicine, and drug discovery. Compatible with Cursor, Claude Code, Codex, Pi, Antigravity, and the open Agent Skills standard.
State-of-the-Art Deep Learning scripts organized by models - easy to train and deploy with reproducible accuracy and performance on enterprise-grade infrastructure.
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
Message Passing Neural Networks for Molecule Property Prediction
A powerful and flexible machine learning platform for drug discovery
Therapeutics Commons (TDC): Multimodal Foundation for Therapeutic Science
Protein Graph Library
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
NequIP is a code for building E(3)-equivariant interatomic potentials
BioNeMo Recipes: For building and adapting AI models in drug discovery at scale
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Python package for graph neural networks in chemistry and biology
A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
ScienceClaw is a personal research assistant built with LangChain DeepAgents and AIO Sandbox infrastructure, adopting a completely new architecture beyond OpenClaw. It offers stronger security, better transparency, and a more user-friendly experience.
Allegro is a code for building highly scalable E(3)-equivariant interatomic potentials
The Ersilia Model Hub, a repository of AI/ML models for infectious and neglected disease research.
MoleculeKit: Your favorite molecule manipulation kit
A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at AstraZeneca.
ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
LLM for Drug Editing, ICLR 2024
Awesome list of computational biology.
PANDORA :computer:
Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.
🦀 Agentic RAG for drug intelligence · 57 skills · 15 task categories · DTI · ADR · DDI · PGx · Repurposing · Powered by LangGraph
This repo contains the codes for our paper "End-to-End Full-Atom Antibody Design"
Codes for our paper "Full-Atom Peptide Design with Geometric Latent Diffusion" (NeurIPS 2024)
DrugHIVE: Structure-based drug design with a deep hierarchical generative model
This repo contains the codes for our paper Conditional Antibody Design as 3D Equivariant Graph Translation.
Official implementation of DrugGEN: Target Specific De Novo Design of Drug Candidate Molecules with Graph Transformer-based Generative Adversarial Networks
Drug-Drug Interaction Prediction Based on Knowledge Graph Embeddings and Convolutional-LSTM Network
Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)
Awesome De novo drugs design papers
Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 oral]
A curated collection of AI agent skills for biomedical research, covering genomics, proteomics, single-cell analysis, clinical AI, and protein design.
Recurrent Neural Network using randomized SMILES strings to generate molecules
A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
The official repository for the book "Machine Learning for Drug Discovery" (Manning Publications)
A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".
Novel molecules from a reference shape!
RxDock is a fork of rDock. Note: the latest code is under development. Please do git checkout patched-rdock after clone if you want patched rDock. [IMPORTANT NOTE: pull requests should be posted on GitLab, this is a read-only source code mirror]
Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"
A curated list of awesome AI and Bioinformatics.
Python-based GUI to collect Feedback of Chemist in Molecules
⚗️ An all-in-one solution for chemical property retrieval from PubChem.
Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility
Drug-Drug Interaction Predicting by Neural Network Using Integrated Similarity
DrugPipe: Generative artificial intelligence-assisted virtual screening pipeline for generalizable and efficient drug repurposing
An interactive web-based UI app for REINVENT that enables users to generate input files for running REINVENT calculations.
A generative AI framework for 3D molecular generation and data-driven molecular design in computational chemistry.
A generative model for phenotypic-based drug discovery