This repository contains setup instructions and the notebooks for the AI in drug discovery workshops
☆24Mar 1, 2023Updated 3 years ago
Alternatives and similar repositories for aidd-workshops
Users that are interested in aidd-workshops are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Workshops on Computational Biology organized by our lab☆10Mar 25, 2024Updated 2 years ago
- This pipeline provides a way to perform pharmaceutical compounds virtual screening using similarity-based analysis, ligand-based and stru…☆25Aug 14, 2023Updated 2 years ago
- Awesome AI-aided Drug Discovery☆40Jun 6, 2024Updated 2 years ago
- GitHub for AI4PD 2023 Workshop in Chile☆12Oct 12, 2023Updated 2 years ago
- AIDD Tutorial Files，人工智能药物设计教程相关文件☆20Oct 31, 2022Updated 3 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Data repository for pkasolver☆13Mar 28, 2022Updated 4 years ago
- PROTAC-Splitter is a machine learning framework designed for automated annotation of PROTAC substructures.☆28Updated this week
- ☆10Jul 23, 2020Updated 5 years ago
- The repository for the course "Machine Learning in Drug Design" taught at the Jagiellonian University in 2024. The page is hosted by the …☆24May 22, 2024Updated 2 years ago
- Chemical molecule custom component for Streamlit apps☆17Dec 12, 2024Updated last year
- Chemical Database Expander. For a given target compound, it generates a virtual chemical bank of analogues by replacing the substructures…☆14Jan 28, 2024Updated 2 years ago
- Tools to train synthesis prediction models☆30Feb 11, 2026Updated 4 months ago
- Open-source docking pipeline leveraging pairwise statistics☆15Jul 26, 2024Updated last year
- Materials from the Intro to the RDKit tutorial at AIDD 2021☆20Oct 19, 2021Updated 4 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- In this repo, I will use GAN(Generative Adversarial Network) on Anime_image dataset.☆12Apr 28, 2026Updated 2 months ago
- ☆10Oct 11, 2023Updated 2 years ago
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Nov 12, 2022Updated 3 years ago
- ☆10Sep 26, 2023Updated 2 years ago
- ☆18Aug 5, 2023Updated 2 years ago
- Open Drug Discovery Toolkit (ODDT) Notebooks 101☆20Jun 22, 2018Updated 8 years ago
- Updated version of Silicos-it's pharmacophore-based alignment tool (Align-it)☆15Jan 26, 2022Updated 4 years ago
- ☆15Jun 21, 2022Updated 4 years ago
- Google Colab notebooks for running molecular dynamics simulations with GROMACS☆49Oct 6, 2023Updated 2 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- GNNs for predicting solubility of molecules in organic solvents using PyTorch and DGL☆14Jul 28, 2022Updated 3 years ago
- ☆41Nov 2, 2024Updated last year
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 5 years ago
- ☆39Jun 10, 2023Updated 3 years ago
- Transformer for End to End Molecule Property Prediction☆11Jun 1, 2022Updated 4 years ago
- Predict binding affinity of ligand-protein complexes using Graph Neural Networks. The model is implemented using PyTorch Geometric and ba…☆11Nov 26, 2022Updated 3 years ago
- Mol-Opt: a toolbox for molecular design☆24Apr 15, 2024Updated 2 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆28Apr 6, 2022Updated 4 years ago
- Material to run the HADDOCK antibody-antigen modelling protocol☆23Apr 13, 2026Updated 2 months ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- In this project, we harness ResNet50 for garbage classification. Using a dataset pivotal for automating waste segregation, we address cha…☆13Oct 25, 2023Updated 2 years ago
- KDD2024: This is the code for the paper "Propagation Structure-aware Graph Transformer for Robust and Interpretable Fake News Detection"☆12Aug 31, 2024Updated last year
- Artificial Intelligence Drug Design Tutorial, 人工智能药物设计教程☆72Oct 19, 2022Updated 3 years ago
- The repository for the course "Machine Learning in Drug Design" taught at the Jagiellonian University in 2023. The page is hosted by the …☆25May 26, 2023Updated 3 years ago
- A Python library for prediction of polymeric material properties.☆25May 6, 2022Updated 4 years ago
- Data and model repository for the ASKCOS application☆17Feb 24, 2022Updated 4 years ago
- ☆32Jul 24, 2025Updated 11 months ago