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.
☆158Updated 6 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☆102Updated 4 months ago
- MoleculeKit: Your favorite molecule manipulation kit☆227Updated last week
- The repository pymolschortucts contains the a collection of shortcuts that are loaded on startup of PyMOL. These shortcuts enable websear…☆80Updated last year
- Python for chemoinformatics☆114Updated 4 years ago
- Library for computing dynamic non-covalent contact networks in proteins throughout MD Simulation☆128Updated 2 years ago
- Software for biomolecular electrostatics and solvation calculations☆107Updated last year
- The MinHashed Atom Pair fingerprint of radius 2☆117Updated 2 years ago
- C-library for calculating Solvent Accessible Surface Areas☆154Updated 2 months ago
- LiveCoMS GROMACS Tutorials Paper☆126Updated 6 years ago
- A simple Python library to generate model peptides☆87Updated 4 years ago
- ☆91Updated 3 years ago
- PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.☆143Updated 7 months ago
- Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…☆271Updated last year
- MM-PBSA method for GROMACS. For full description, please visit homepage:☆67Updated 3 months ago
- A python toolkit for analysing membrane protein-lipid interactions.☆67Updated 2 years ago
- Material from papers from KULL centre☆69Updated last year
- (Linux and macOS) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆70Updated 2 years ago
- A set of tools for manipulating and doing calculations on wwPDB macromolecule structure files☆178Updated 5 years ago
- A convolutional neural network for classifying binding pockets based on spatial and chemical information extracted from the pockets.☆104Updated 4 years ago
- A Consensus Docking Plugin for PyMOL☆76Updated last year
- PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.☆152Updated 6 months ago
- Let LLM run your MDs.☆224Updated 5 months ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆187Updated 2 years ago
- Calculation of interatomic interactions in molecular structures☆79Updated 3 years ago
- LABODOCK: A Colab-Based Molecular Docking Tools☆49Updated 7 months ago
- Compilation of chemoinformatics and machine learning techniques☆59Updated last month
- Interactive data analysis and visualisation with chemical intelligence☆125Updated last week
- ☆126Updated 6 years ago
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆316Updated last year
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆157Updated last month