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 last year
Alternatives and similar repositories for drug-computing
Users that are interested in drug-computing are comparing it to the libraries listed below
Sorting:
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆118Dec 29, 2018Updated 7 years ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆200Jul 6, 2023Updated 2 years ago
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆973Updated this week
- A tool for setting up free energy simulations.☆36Oct 20, 2022Updated 3 years ago
- An open set of tools for automating tasks relating to small molecules☆70Oct 27, 2021Updated 4 years ago
- HTMD: Programming Environment for Molecular Discovery☆273Mar 4, 2026Updated 2 weeks ago
- the simple alchemistry library☆235Jan 23, 2026Updated last month
- 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
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆21Sep 23, 2025Updated 5 months ago
- Tools for ThermoML parsing☆21Sep 20, 2021Updated 4 years ago
- Open Drug Discovery Toolkit☆462Dec 13, 2022Updated 3 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆481Mar 12, 2026Updated last week
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆13Sep 27, 2024Updated last year
- A tutorials suite for BioSimSpace.☆35Oct 22, 2025Updated 4 months ago
- Analysis of non-covalent interactions in MD trajectories☆67Jan 3, 2025Updated last year
- Quickstart Python tutorials helping molecular dynamics practitioners get up to speed with OpenMM☆52Aug 26, 2017Updated 8 years ago
- MoleculeKit: Your favorite molecule manipulation kit☆236Mar 11, 2026Updated last week
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆61Sep 5, 2022Updated 3 years ago
- Some practical theoretic background needed for running MD simulations☆22Aug 1, 2025Updated 7 months ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆115Feb 9, 2026Updated last month
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Feb 24, 2022Updated 4 years ago
- Deep Reinforcement Learning for de-novo Drug Design☆367Dec 8, 2021Updated 4 years ago
- LillyMol Public Code☆16Mar 12, 2026Updated last week
- Python for chemoinformatics☆112Feb 10, 2021Updated 5 years ago
- A PyMOL plugin with accompanying Docker image for kinase inhibitor binding and affinity prediction☆12Jun 3, 2024Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 5 years ago
- Examples of applications of pymbar to various problems in simulation and experiment☆23Jan 16, 2015Updated 11 years ago
- ☆19Jan 24, 2023Updated 3 years ago
- ☆14May 15, 2024Updated last year
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆316Jan 7, 2026Updated 2 months ago
- A deep learning framework for molecular docking☆871Feb 26, 2026Updated 3 weeks ago
- ☆35Mar 8, 2024Updated 2 years ago
- ☆11Apr 22, 2024Updated last year
- A repository for tutorials and FAQ's about LigParGen☆24Aug 12, 2018Updated 7 years ago
- Sire Molecular Simulations Framework☆97Jul 17, 2023Updated 2 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
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆141Nov 10, 2025Updated 4 months ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆85Feb 25, 2026Updated 3 weeks ago