#drug-discovery (22 Repositories)
Ranked open-source repositories tagged with #drug-discovery, scored by pull request acceptance likelihood and maintainer engagement velocity.
41.9%
11.5h
22 repositories tagged #drug-discovery
scverse/pertpy
Single-cell perturbation analysis
ersilia-os/ersilia
The Ersilia Model Hub, an open-source repository and CLI of AI/ML models for infectious and neglected disease research.
inoue0426/awesome-computational-biology
Awesome list of computational biology.
NVIDIA-BioNeMo/bionemo-recipes
BioNeMo Recipes: For building and adapting AI models in drug discovery at scale
OpenBioSim/biosimspace
An interoperable Python framework for biomolecular simulation.
Acellera/moleculekit
MoleculeKit: Your favorite molecule manipulation kit
RMeli/spyrmsd
📐 Symmetry-corrected RMSD in Python
mir-group/nequip
NequIP is a code for building E(3)-equivariant interatomic potentials
forlilab/Meeko
Interface for AutoDock, molecule parameterization
yorkeccak/bio
The world's most powerful open-source bio AI assistant - Access academic literature, clinical trials, drug labels, and more, all through natural conversation.
moritztng/tt-bio
Protein structure prediction, protein design and protein language models on Tenstorrent Blackhole and Wormhole hardware, from one card to a Galaxy server.
jaechang-hits/SciAgent-Skills
197 bioinformatics & life science skills for Claude Code and AI agents — BixBench 92.0% accuracy. RNA-seq, single-cell, drug discovery, proteomics, and more. Powers OmicsHorizon.
vijaymasand/PyChem-Pro
PyChem-Pro: 100% Python API, fast, flexible & programmable molecular viewer - 2D and 3D, molecular docking pose viewer, cheminformatics library, molecular descriptor calculator, molecular editor, chemical drawing editor, QSAR model developer, and many more...
mqcomplab/bblean
BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries
deepchem/deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
molecularsets/moses
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
gnina/gnina
A deep learning framework for molecular docking
unum-science/USearchMolecules
Large Multi-Modal Chem-Informatics dataset of 7B+ molecules with fingerprints and 3D conformers for drug discovery
mir-group/allegro
Allegro is a code for building highly scalable E(3)-equivariant interatomic potentials
jwohlwend/boltz
Official repository for the Boltz biomolecular interaction models
K-Dense-AI/k-dense-byok
An AI co-scientist powered by Scientific Agent Skills running on your desktop.
Boom5426/Awesome-Virtual-Cell
Awesome-AI-Virtual-Cell: papers, datasets, benchmarks, talks, and community resources for AIVC