Machine learning model for predicting Human Oral Bioavailability
☆13Dec 16, 2021Updated 4 years ago
Alternatives and similar repositories for HOB
Users that are interested in HOB are comparing it to the libraries listed below
Sorting:
- Target prediction☆13May 8, 2020Updated 5 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 5 years ago
- ☆11Aug 3, 2023Updated 2 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Jan 12, 2021Updated 5 years ago
- Coding and data materials for the Event Fund AI for Drug Discovery Course☆10Mar 2, 2026Updated 2 weeks ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Feb 24, 2022Updated 4 years ago
- cime public repository☆32Jan 12, 2023Updated 3 years ago
- A place to store and edit the lab handbook for UCL courses that involve the use of open source tools in molecular docking.☆25Aug 9, 2022Updated 3 years ago
- Python library to run structure based model (SBM) simulations using the OpenMM toolkit☆24Jan 16, 2026Updated 2 months ago
- Virtual machine with all software and sample data to run 3D-e-Chem Knime workflows☆17Sep 27, 2018Updated 7 years ago
- An implementation of the Solubility Forecast Index (SFI)☆24Oct 6, 2025Updated 5 months ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆28Apr 6, 2022Updated 3 years ago
- Examples for use of YANK - getyank.org☆12Sep 20, 2021Updated 4 years ago
- ☆11Apr 22, 2024Updated last year
- Generate images of molecules and their properties for use in presentations and reports☆44Jul 21, 2022Updated 3 years ago
- ☆10May 17, 2021Updated 4 years ago
- ChEMBL Similarity Search☆18Nov 28, 2020Updated 5 years ago
- Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…☆26Dec 31, 2021Updated 4 years ago
- Data repository for pkasolver☆12Mar 28, 2022Updated 3 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆40Jul 6, 2021Updated 4 years ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆20Sep 25, 2024Updated last year
- Deep Generative Models for Drug Combination (Graph Set) Generation given Hierarchical Disease Network Embedding☆31Mar 25, 2023Updated 2 years ago
- A Light-Weight And Interpretable Molecular Docking Model☆25Oct 23, 2024Updated last year
- Protein-Ligand Interaction Fingerprints☆21Dec 23, 2020Updated 5 years ago
- Pytorch implementation of Pocket2Drug: a generative deep learning model to predict binding drugs for ligand-binding sites.☆22May 19, 2022Updated 3 years ago
- RF-Score-VS binary☆31Nov 18, 2018Updated 7 years ago
- Python client for the Open Targets REST API at targetvalidation.org☆26Aug 22, 2025Updated 6 months ago
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 2 years ago
- Python Toolbox For Rosetta Silent Files Processing☆10Aug 2, 2021Updated 4 years ago
- Evaluation of physicochemical and ADMET properties as an important stage of the drug design process – prediction, interpretation, and opt…☆17Apr 20, 2025Updated 11 months ago
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- Program to create tautomers and ionisation states relevant to physiological pH.☆10May 8, 2017Updated 8 years ago
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- ☆14Dec 31, 2024Updated last year
- ☆49Oct 8, 2020Updated 5 years ago
- ☆11Dec 17, 2025Updated 3 months ago
- ☆24Jul 5, 2023Updated 2 years ago
- ☆14Oct 16, 2022Updated 3 years ago
- ☆18Nov 10, 2021Updated 4 years ago