openkinome / kinodataView external linksLinks
Collection of scripts / notebooks to reliably select datasets
☆29Jan 28, 2024Updated 2 years ago
Alternatives and similar repositories for kinodata
Users that are interested in kinodata are comparing it to the libraries listed below
Sorting:
- Kinase-focused fragment library☆67Jan 28, 2026Updated 2 weeks ago
- Data repository for pkasolver☆12Mar 28, 2022Updated 3 years ago
- Structure-informed machine learning for kinase modeling☆60Updated this week
- Subpocket-based fingerprint for kinase pocket comparison☆33Sep 24, 2023Updated 2 years ago
- ☆20Jan 31, 2021Updated 5 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Feb 22, 2024Updated last year
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆61Sep 5, 2022Updated 3 years ago
- ☆27Sep 1, 2021Updated 4 years ago
- My (small) research project in solubility of drug-like molecules☆17Jan 4, 2021Updated 5 years ago
- A Python library for structural cheminformatics☆103Nov 18, 2025Updated 2 months ago
- ☆76Aug 3, 2023Updated 2 years ago
- RDKit code for the JCIM article☆17Aug 17, 2013Updated 12 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 5 years ago
- Uni-Dock-Benchmarks contains a curated collection of datasets and benchmarking tests for evaluating the performance and accuracy of the U…☆18Updated this week
- ☆54Jan 17, 2026Updated 3 weeks ago
- Mol2vec notebooks for use with Binder service☆29Mar 24, 2018Updated 7 years ago
- Tautomer ratios in solution☆28Sep 20, 2021Updated 4 years ago
- Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…☆37Oct 3, 2022Updated 3 years ago
- Workshops on Computational Biology organized by our lab☆10Mar 25, 2024Updated last year
- Official repository for multitask deep learning models.☆20Dec 8, 2020Updated 5 years ago
- MolEnc: a molecular encoder using rdkit and OCaml.☆20Jan 27, 2026Updated 2 weeks ago
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆11Oct 23, 2018Updated 7 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- ☆13Nov 29, 2024Updated last year
- ☆14Mar 7, 2024Updated last year
- Source codes for 'A baseline for reliable molecular prediction models via Bayesian learning'☆29Nov 16, 2020Updated 5 years ago
- Benchmark interpretation of QSAR models☆14Aug 12, 2022Updated 3 years ago
- ☆15Jun 21, 2022Updated 3 years ago
- Data from the COVID Moonshot project☆20Nov 9, 2023Updated 2 years ago
- ☆22Jan 5, 2025Updated last year
- Generate images of molecules and their properties for use in presentations and reports☆44Jul 21, 2022Updated 3 years ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆66Feb 21, 2024Updated last year
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆17Jan 17, 2023Updated 3 years ago
- AI-powered Virtual Screening☆85Jun 23, 2023Updated 2 years ago
- ☆49Oct 8, 2020Updated 5 years ago
- ☆37Feb 14, 2022Updated 4 years ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆34Oct 15, 2020Updated 5 years ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆28Apr 7, 2025Updated 10 months ago