drug-discovery

There are 761 repositories under drug-discovery topic.

  • awesome-small-molecule-ml

    A curated list of resources for machine learning for small-molecule drug discovery

    227

  • moleculekit

    MoleculeKit: Your favorite molecule manipulation kit

    Language:Python227

  • TxGNN

    TxGNN: Zero-shot prediction of therapeutic use with geometric deep learning and clinician centered design

    Language:Jupyter Notebook222

  • rdkit-js

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

    Language:Dockerfile206
  • Fragmenstein

    Fragmenstein

    Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse

    Language:Python196

  • Deep-Drug-Coder

    A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at AstraZeneca.

    Language:Python188

  • yank

    An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.

    Language:Python187

  • chemml

    ChemML is a machine learning and informatics program suite for the chemical and materials sciences.

    Language:Python169

  • DeeplyTough

    DeeplyTough: Learning Structural Comparison of Protein Binding Sites

    Language:Python166

  • drug-computing

    Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by David Mobley.

    Language:Jupyter Notebook158

  • FlowMol

    Mixed continous/categorical flow-matching model for de novo molecule generation.

    Language:Python156

  • ChatDrug

    LLM for Drug Editing, ICLR 2024

    Language:Python151

  • DrugEx

    De Novo Drug Design with RNNs and Transformers

    Language:Jupyter Notebook151

  • DeepAffinity

    Protein-compound affinity prediction through unified RNN-CNN

    Language:Python149

  • transformerCPI

    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

    Language:Python146
  • bidd-molmap

    bidd-molmap

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

    Language:Jupyter Notebook141

  • awesome-deep-learning-4-life-sciences

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

    140

  • pandora

    PANDORA :computer:

    Language:Vue139

  • DrugAssist

    [Briefings In Bioinformatics] DrugAssist: A Large Language Model for Molecule Optimization

    Language:Python135

  • summit

    Optimising chemical reactions using machine learning

    Language:Jupyter Notebook132

  • Tangelo

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

    Language:Python130

  • Awesome-SBDD

    Papers about Structure-based Drug Design (SBDD)

    125

  • chemprop

    Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.

    Language:Python124
  • chemCPA

    chemCPA

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

    Language:Jupyter Notebook123
  • biosimspace

    biosimspace

    An interoperable Python framework for biomolecular simulation.

    Language:Python121

  • DD_protocol

    Official repository for the Deep Docking protocol

    Language:Python121

  • dyMEAN

    This repo contains the codes for our paper "End-to-End Full-Atom Antibody Design"

    Language:Python118

  • druggpt

    DrugGPT: A GPT-based Strategy for Designing Potential Ligands Targeting Specific Proteins

    Language:Python118

  • MolCRAFT

    Official repository for MolCRAFT series

    Language:Jupyter Notebook116

  • CIGA

    [NeurIPS 2022] Learning Causally Invariant Representations for Out-of-Distribution Generalization on Graphs

    Language:Python116

  • py4chemoinformatics

    Python for chemoinformatics

    Language:Jupyter Notebook114

  • DEEPScreen

    DEEPScreen: Virtual Screening with Deep Convolutional Neural Networks Using Compound Images

    Language:Python114

  • ChemGAN-challenge

    Code for the paper: ChemGAN challenge for drug discovery: can AI reproduce natural chemical diversity? arXiv preprint arXiv:1708.08227.

    Language:Python114
  • PyTrial

    PyTrial

    PyTrial: A Comprehensive Platform for Artificial Intelligence for Drug Development

    Language:Python112

  • PLAPT

    Codebase and CLI for PLAPT: A state-of-the-art protein-ligand binding affinity model for drug discovery

    Language:Mathematica107

  • DrugHIVE

    DrugHIVE: Structure-based drug design with a deep hierarchical generative model

    Language:Python104