This repository contains setup instructions and the notebooks for the AI in drug discovery workshops
☆19Mar 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
Sorting:
- Workshops on Computational Biology organized by our lab☆10Mar 25, 2024Updated last year
- Awesome AI-aided Drug Discovery☆35Jun 6, 2024Updated last year
- Updated version of Silicos-it's pharmacophore-based alignment tool (Align-it)☆14Jan 26, 2022Updated 4 years ago
- Data repository for pkasolver☆12Mar 28, 2022Updated 3 years ago
- GitHub for AI4PD 2023 Workshop in Chile☆12Oct 12, 2023Updated 2 years ago
- GNNs for predicting solubility of molecules in organic solvents using PyTorch and DGL☆14Jul 28, 2022Updated 3 years ago
- Transformer for End to End Molecule Property Prediction☆11Jun 1, 2022Updated 3 years ago
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Nov 12, 2022Updated 3 years ago
- AIDD Tutorial Files，人工智能药物设计教程相关文件☆18Oct 31, 2022Updated 3 years ago
- Cheminformatics package from the Miranda-Quintana group to identify activity cliffs in efficent ways☆13Apr 23, 2025Updated 10 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
- ☆18Aug 5, 2023Updated 2 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 …☆23May 22, 2024Updated last year
- This pipeline provides a way to perform pharmaceutical compounds virtual screening using similarity-based analysis, ligand-based and stru…☆23Aug 14, 2023Updated 2 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 4 years ago
- ☆15Jun 21, 2022Updated 3 years ago
- My (small) research project in solubility of drug-like molecules☆17Jan 4, 2021Updated 5 years ago
- Material to run the HADDOCK antibody-antigen modelling protocol☆23Feb 3, 2026Updated last month
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆27Apr 6, 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 …☆24May 26, 2023Updated 2 years ago
- ☆44Jan 15, 2026Updated last month
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Mar 17, 2023Updated 2 years ago
- CADD（计算机辅助药物设计）学习资料☆79May 13, 2023Updated 2 years ago
- Tools to train synthesis prediction models☆29Feb 11, 2026Updated 3 weeks ago
- My first ever repository, some notebooks useful, others sucks. Topics include file format conversion with obabel, docking with Auto Dock,…☆26Oct 22, 2025Updated 4 months ago
- ☆27Sep 1, 2021Updated 4 years ago
- Collection of scripts / notebooks to reliably select datasets☆30Jan 28, 2024Updated 2 years ago
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆33Sep 9, 2020Updated 5 years ago
- Google Colab notebooks for running molecular dynamics simulations with GROMACS☆45Oct 6, 2023Updated 2 years ago
- ☆37Feb 14, 2022Updated 4 years ago
- notebook repository☆12Jan 17, 2022Updated 4 years ago
- AI for a cure, a combination of Latent-GAN and VAE-JTNN to create 100% valid drug like molecules☆10Mar 16, 2020Updated 5 years ago
- This repository contains a QSAR model that predicts the ability of a chemical compound to inhibit the gene associated with Alzheimer's, B…☆11Oct 1, 2021Updated 4 years ago
- Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility☆34Jul 16, 2024Updated last year
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- Content for a 5 day mini-course on using R for Pharmacometrics☆13Aug 10, 2015Updated 10 years ago
- ☆41Nov 2, 2024Updated last year
- A Transfer Learning Study of Gas Adsorption in Metal-Organic Frameworks☆14Jul 15, 2020Updated 5 years ago