openkinome / kinomlView external linksLinks
Structure-informed machine learning for kinase modeling
☆60Updated this week
Alternatives and similar repositories for kinoml
Users that are interested in kinoml are comparing it to the libraries listed below
Sorting:
- Kinase-focused fragment library☆67Jan 28, 2026Updated 2 weeks ago
- Collection of scripts / notebooks to reliably select datasets☆29Jan 28, 2024Updated 2 years ago
- PyRod - Tracing water molecules in molecular dynamics simulations☆56Oct 31, 2025Updated 3 months ago
- Subpocket-based fingerprint for kinase pocket comparison☆33Sep 24, 2023Updated 2 years ago
- ☆54Jan 17, 2026Updated 3 weeks ago
- A Python library for structural cheminformatics☆103Nov 18, 2025Updated 2 months ago
- The source code for ADME@NCATS application that hosts prediction models for ADME properties. Link to application: https://opendata.ncats.…☆39Feb 3, 2026Updated last week
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 5 years ago
- Generate Dose-Response Curves in Python☆13Jan 26, 2026Updated 2 weeks ago
- RxDock is a fork of rDock. Note: the latest code is under development. Please do git checkout patched-rdock after clone if you want patch…☆72Aug 23, 2022Updated 3 years ago
- Python API for Pharmer☆12Jun 14, 2019Updated 6 years ago
- Cloud-based Drug Binding Structure Prediction☆46Updated this week
- DockCADD An automated computational framework for molecular docking☆15Mar 9, 2025Updated 11 months ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆61Sep 5, 2022Updated 3 years ago
- Shape-based alignment of molecules using 3D point-based representation☆23Mar 6, 2024Updated last year
- A knowledge-based method for determining small molecule binding "hotspots".☆38May 3, 2024Updated last year
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 2 years ago
- ☆10Sep 25, 2019Updated 6 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆72Jan 23, 2026Updated 3 weeks ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆28Dec 1, 2024Updated last year
- ☆19Jan 24, 2023Updated 3 years ago
- ☆100Feb 15, 2024Updated last year
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 5 years ago
- Python package wrapping the DOCK Fortran program and providing several tools built on top of it.☆15Jan 16, 2026Updated 3 weeks ago
- Kinome-wide structural pocket similarity☆10Dec 26, 2022Updated 3 years ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆62Updated this week
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- 3D pharmacophore signatures and fingerprints☆111May 8, 2025Updated 9 months ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆219Jan 27, 2026Updated 2 weeks 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
- C++/Python Library for Systematic Chemical Space Exploration☆24Dec 21, 2021Updated 4 years ago
- AnnapuRNA: a scoring function for predicting RNA-small molecule interactions.☆20Apr 5, 2024Updated last year
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆21Sep 23, 2025Updated 4 months ago
- Experiments with expanded ensembles to explore chemical space☆199Oct 28, 2025Updated 3 months ago
- A PyMOL plugin with accompanying Docker image for kinase inhibitor binding and affinity prediction☆12Jun 3, 2024Updated last year
- RF-Score-VS binary☆31Nov 18, 2018Updated 7 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Oct 26, 2020Updated 5 years ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆204Jan 24, 2025Updated last year
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆162Feb 1, 2026Updated last week