Bin-Chen-Lab / Awesome_BigData_AI_DrugDiscoveryView external linksLinks
A collection of resources useful for leveraging big data and AI for drug discovery. It mainly serves as an orientation for new lab folks. It may be biased towards my lab interest.
☆201Sep 7, 2023Updated 2 years ago
Alternatives and similar repositories for Awesome_BigData_AI_DrugDiscovery
Users that are interested in Awesome_BigData_AI_DrugDiscovery are comparing it to the libraries listed below
Sorting:
- The Databases for Drug Discovery (DDD)☆146Nov 15, 2018Updated 7 years ago
- Open Drug Discovery Toolkit☆459Dec 13, 2022Updated 3 years ago
- An up-to-date list of papers and code relating to progress in the burgeoning field of AI-Drug Discovery☆44Oct 26, 2025Updated 3 months ago
- ☆13Dec 18, 2019Updated 6 years ago
- Deep learning toolkit for Drug Design with Pareto-based Multi-Objective optimization in Polypharmacology☆216Jul 6, 2023Updated 2 years ago
- ☆334Mar 24, 2024Updated last year
- A Python library for structural cheminformatics☆103Nov 18, 2025Updated 2 months ago
- Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…☆26Dec 31, 2021Updated 4 years ago
- Research repo for AI aided drug discovery, de novo drug development and related topics☆37Jan 4, 2022Updated 4 years ago
- OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research☆737Nov 26, 2023Updated 2 years ago
- DEEPScreen: Virtual Screening with Deep Convolutional Neural Networks Using Compound Images☆115Jul 25, 2024Updated last year
- Datasets for Drug Discovery and Development☆10Aug 22, 2020Updated 5 years ago
- Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology☆6,528Updated this week
- Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by…☆165Mar 11, 2025Updated 11 months ago
- Biological file format specimens for testing packages, and functions to assist in testing.☆15Nov 18, 2025Updated 2 months ago
- A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)☆1,130Jun 10, 2024Updated last year
- A powerful and flexible machine learning platform for drug discovery☆1,566Aug 12, 2024Updated last year
- Pipeline for Universal Mapping of ATAC-seq☆25Sep 23, 2025Updated 4 months ago
- Singularity port of HLA typing based on an input exome BAM file and is currently infers infers alleles for the three major MHC class I (…☆14Jan 15, 2017Updated 9 years ago
- Machine Learning predictions of cancer cell sensitivity to different drugs using data from CCLE (Cancer Cell Line Encyclopedia).☆15Feb 6, 2017Updated 9 years ago
- A Deep Learning Framework for Allosteric Site Prediction☆15May 21, 2025Updated 8 months ago
- A curated list of resources for machine learning for small-molecule drug discovery☆234Nov 25, 2023Updated 2 years ago
- DeeplyTough: Learning Structural Comparison of Protein Binding Sites☆167Apr 7, 2023Updated 2 years ago
- A computational drug discovery project, in which bioinformatic and machine learning tools are used to identify possible molecular targets…☆23Feb 12, 2021Updated 5 years ago
- Protein-compound affinity prediction through unified RNN-CNN☆153Jul 19, 2024Updated last year
- A collection of research papers, datasets and software related to knowledge graphs for drug discovery. Accompanies the paper "A review of…☆248May 26, 2025Updated 8 months ago
- A convolutional neural network for classifying binding pockets based on spatial and chemical information extracted from the pockets.☆105Feb 25, 2021Updated 4 years ago
- Code associated with MIX-seq manuscript☆15Aug 26, 2020Updated 5 years ago
- ☆16Apr 27, 2023Updated 2 years ago
- Predict allosteric pockets on proteins☆15Mar 28, 2022Updated 3 years ago
- Deep Reinforcement Learning for de-novo Drug Design☆367Dec 8, 2021Updated 4 years ago
- Generative Tensorial Reinforcement Learning (GENTRL) model☆631Jul 25, 2024Updated last year
- Code for "De novo molecular design with chemical language models"☆13Nov 10, 2021Updated 4 years ago
- A GUI tool for easy and smooth visualisation and analysis of Spatial Transcriptomics datasets☆15Apr 13, 2021Updated 4 years ago
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆961Feb 4, 2026Updated last week
- PDBench is a dataset and software package for evaluating fixed-backbone sequence design algorithms.☆32Jan 17, 2023Updated 3 years ago
- Official Python client for accessing ChEMBL API☆434Jan 26, 2025Updated last year
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆77Jun 20, 2024Updated last year
- Molecular AutoEncoder in PyTorch☆92Jan 16, 2026Updated last month