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. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆119Dec 29, 2018Updated 7 years ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆203Jul 6, 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.☆28Aug 9, 2022Updated 3 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☆1,037Updated this week
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- An open set of tools for automating tasks relating to small molecules☆69Oct 27, 2021Updated 4 years ago
- A tool for setting up free energy simulations.☆37Oct 20, 2022Updated 3 years ago
- HTMD: Programming Environment for Molecular Discovery☆275Jul 16, 2026Updated last week
- the simple alchemistry library☆241Jun 1, 2026Updated last month
- Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…☆283Oct 30, 2023Updated 2 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆22Sep 23, 2025Updated 10 months ago
- Tools for ThermoML parsing☆21Sep 20, 2021Updated 4 years ago
- Open Drug Discovery Toolkit☆468Dec 13, 2022Updated 3 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆514Updated this week
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Quickstart Python tutorials helping molecular dynamics practitioners get up to speed with OpenMM☆52Aug 26, 2017Updated 8 years ago
- Analysis of non-covalent interactions in MD trajectories☆69Jan 3, 2025Updated last year
- MoleculeKit: Your favorite molecule manipulation kit☆237Updated this week
- Examples of applications of pymbar to various problems in simulation and experiment☆24Jan 16, 2015Updated 11 years ago
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆13Sep 27, 2024Updated last year
- Deep Reinforcement Learning for de-novo Drug Design☆370Dec 8, 2021Updated 4 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Feb 24, 2022Updated 4 years ago
- Some practical theoretic background needed for running MD simulations☆22Jun 2, 2026Updated last month
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆67Sep 5, 2022Updated 3 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Python for chemoinformatics☆111Feb 10, 2021Updated 5 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 6 years ago
- A PyMOL plugin with accompanying Docker image for kinase inhibitor binding and affinity prediction☆12Jun 3, 2024Updated 2 years ago
- ☆21Jun 2, 2026Updated last month
- ☆14May 15, 2024Updated 2 years ago
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆334Jan 7, 2026Updated 6 months ago
- A deep learning framework for molecular docking☆956Jun 29, 2026Updated 3 weeks ago
- ☆11Apr 22, 2024Updated 2 years ago
- ☆38Mar 8, 2024Updated 2 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.☆32Jul 13, 2026Updated last week
- Sire Molecular Simulations Framework☆98Jul 17, 2023Updated 3 years ago
- Alchemical mutation scoring map☆42Apr 7, 2022Updated 4 years ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆123Updated this week
- A repository for tutorials and FAQ's about LigParGen☆25Aug 12, 2018Updated 7 years ago
- Python for chemoinformatics☆52Apr 21, 2019Updated 7 years ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆90May 28, 2026Updated last month