kmansouri / QSAR-readyView external linksLinks
Standardization workflow for QSAR-ready chemical structures pre-treatment. See "release" tab for the latest version and sample files!
☆22Oct 2, 2024Updated last year
Alternatives and similar repositories for QSAR-ready
Users that are interested in QSAR-ready are comparing it to the libraries listed below
Sorting:
- chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models☆17Nov 20, 2025Updated 2 months ago
- Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy as…☆115Jul 3, 2025Updated 7 months ago
- ☆13Nov 29, 2024Updated last year
- ☆11Apr 22, 2024Updated last year
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- Target prediction☆13May 8, 2020Updated 5 years ago
- Modeling framework for eTRANSAFE project☆13Aug 6, 2025Updated 6 months ago
- ☆12Dec 10, 2020Updated 5 years ago
- ☆13Jul 13, 2019Updated 6 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 5 years ago
- ☆12Oct 21, 2018Updated 7 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 5 years ago
- ☆13Sep 8, 2021Updated 4 years ago
- Python package for virtual screening of generated molecules using autodock-vina and tensorflow☆14Mar 22, 2021Updated 4 years ago
- PIDGINv4☆13Mar 15, 2022Updated 3 years ago
- AstraZeneca add-ons to Orange.☆23Jun 15, 2020Updated 5 years ago
- Drug-Likeness☆16Dec 11, 2022Updated 3 years ago
- ☆13Jul 11, 2017Updated 8 years ago
- PIDGIN Version 2: Prediction IncluDinG INactivity: Version 2 (LEGACY VERSION)☆31Jul 19, 2019Updated 6 years ago
- protein docking using a density-based descriptor for atoms charge and dynamics☆14Nov 17, 2022Updated 3 years ago
- ABC of chemoinformatics☆20Aug 3, 2018Updated 7 years ago
- A collection of molecular modelling tools for UCSF Chimera☆17Mar 26, 2019Updated 6 years ago
- ☆16May 11, 2016Updated 9 years ago
- PyMOL Plugin for displaying polar contacts☆18Mar 11, 2019Updated 6 years ago
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆62Feb 23, 2022Updated 3 years ago
- A validating SMILES parser, with support for incomplete SMILES☆29Jan 14, 2025Updated last year
- GaudiMM: A modular optimization platform for molecular design☆32May 10, 2024Updated last year
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 4 years ago
- An implementation of the Solubility Forecast Index (SFI)☆23Oct 6, 2025Updated 4 months ago
- ChEMBL Similarity Search☆17Nov 28, 2020Updated 5 years ago
- Statistical Analysis of Docking Results and Scoring functions☆21Feb 7, 2026Updated last week
- blogpost notebooks☆20Aug 18, 2020Updated 5 years ago
- Parallelized Open Babel & Autodock suite Pipeline☆24Mar 15, 2018Updated 7 years ago
- Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy as…☆82Jul 8, 2025Updated 7 months ago
- Automation of computational chemistry tasks using GAMESS, Orca, PSI4 and Gaussian. Gamess tasks emphasise the use of FMO calculations.☆24Apr 27, 2025Updated 9 months ago
- ☆28Jan 11, 2026Updated last month
- In Silico Prediction of Novel Therapeutic Targets Using Gene – Disease Association Data☆18Jan 19, 2018Updated 8 years ago
- A program for the conformational search in flexible acyclic molecules☆10Jul 12, 2022Updated 3 years ago
- ☆10Apr 22, 2019Updated 6 years ago