MobleyLab / drug-computingLinks
Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by David Mobley.
☆161Updated 8 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:
- A Python library for structural cheminformatics☆103Updated 3 weeks ago
- The MinHashed Atom Pair fingerprint of radius 2☆118Updated 2 years ago
- MoleculeKit: Your favorite molecule manipulation kit☆228Updated this week
- Python for chemoinformatics☆113Updated 4 years ago
- Library for computing dynamic non-covalent contact networks in proteins throughout MD Simulation☆133Updated 2 years ago
- Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…☆273Updated 2 years ago
- PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.☆145Updated 9 months ago
- A simple Python library to generate model peptides☆89Updated 5 years ago
- ☆91Updated 3 years ago
- OpenMM tutorial for the MSBS course☆178Updated this week
- Software for biomolecular electrostatics and solvation calculations☆118Updated last year
- PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.☆160Updated last month
- (Linux and macOS) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆74Updated 2 years ago
- Material from papers from KULL centre☆71Updated last year
- Accurately speed up AutoDock Vina☆155Updated 2 years ago
- A Consensus Docking Plugin for PyMOL☆79Updated last year
- LiveCoMS GROMACS Tutorials Paper☆133Updated 6 years ago
- C-library for calculating Solvent Accessible Surface Areas☆166Updated 3 weeks ago
- Compilation of chemoinformatics and machine learning techniques☆60Updated 4 months ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆214Updated 2 weeks ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆162Updated 3 months ago
- The repository pymolschortucts contains the a collection of shortcuts that are loaded on startup of PyMOL. These shortcuts enable websear…☆84Updated 2 months ago
- A python toolkit for analysing membrane protein-lipid interactions.☆67Updated last month
- Some useful RDKit functions☆212Updated last week
- LABODOCK: A Colab-Based Molecular Docking Tools☆50Updated 10 months ago
- Calculation of interatomic interactions in molecular structures☆112Updated last year
- ☆133Updated 7 years ago
- This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…☆86Updated 6 months ago
- A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…☆175Updated 2 months ago
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆117Updated 6 years ago