Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by David Mobley.
☆165Mar 11, 2025Updated 11 months ago
Alternatives and similar repositories for drug-computing
Users that are interested in drug-computing are comparing it to the libraries listed below
Sorting:
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆193Jul 6, 2023Updated 2 years ago
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆118Dec 29, 2018Updated 7 years ago
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- Open Drug Discovery Toolkit☆459Dec 13, 2022Updated 3 years ago
- Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…☆276Oct 30, 2023Updated 2 years ago
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆964Feb 18, 2026Updated last week
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆21Sep 23, 2025Updated 5 months ago
- An open set of tools for automating tasks relating to small molecules☆70Oct 27, 2021Updated 4 years ago
- A tutorials suite for BioSimSpace.☆34Oct 22, 2025Updated 4 months ago
- Interaction Fingerprints for protein-ligand complexes and more☆477Updated this week
- Analysis of non-covalent interactions in MD trajectories☆67Jan 3, 2025Updated last year
- HTMD: Programming Environment for Molecular Discovery☆272Nov 27, 2025Updated 3 months ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆61Sep 5, 2022Updated 3 years ago
- MoleculeKit: Your favorite molecule manipulation kit☆235Updated this week
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Feb 24, 2022Updated 4 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 5 years ago
- ☆11Apr 22, 2024Updated last year
- Python for chemoinformatics☆112Feb 10, 2021Updated 5 years ago
- 💊 Molecular informatics toolkit with integration of bioinformatics and cheminformatics tools for drug discovery☆37Sep 18, 2024Updated last year
- the simple alchemistry library☆234Jan 23, 2026Updated last month
- ☆35Mar 8, 2024Updated last year
- Deep Reinforcement Learning for de-novo Drug Design☆367Dec 8, 2021Updated 4 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆40Oct 30, 2023Updated 2 years ago
- An implementation of the Solubility Forecast Index (SFI)☆23Oct 6, 2025Updated 4 months ago
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆13Sep 27, 2024Updated last year
- Structure-informed machine learning for kinase modeling☆61Updated this week
- Examples of applications of pymbar to various problems in simulation and experiment☆23Jan 16, 2015Updated 11 years ago
- Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.☆30Dec 16, 2025Updated 2 months ago
- A package for MD, Docking and Machine learning drug discovery pipeline☆45Aug 30, 2020Updated 5 years ago
- Quickstart Python tutorials helping molecular dynamics practitioners get up to speed with OpenMM☆51Aug 26, 2017Updated 8 years ago
- Various integrations to the Schrodinger ecosystem. With major interest on analysis tools for Molecular Dynamics simulations run with Desm…☆23Jan 29, 2026Updated last month
- Tools for ThermoML parsing☆21Sep 20, 2021Updated 4 years ago
- Open Drug Discovery Toolkit (ODDT) Notebooks 101☆20Jun 22, 2018Updated 7 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.☆22Aug 9, 2022Updated 3 years ago
- ChEMBL Similarity Search☆18Nov 28, 2020Updated 5 years ago
- A deep learning framework for molecular docking☆860Dec 23, 2025Updated 2 months ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆114Feb 9, 2026Updated 2 weeks ago
- A PyMOL plugin with accompanying Docker image for kinase inhibitor binding and affinity prediction☆12Jun 3, 2024Updated last year
- PyRod - Tracing water molecules in molecular dynamics simulations☆56Oct 31, 2025Updated 4 months ago