MobleyLab / drug-computing
Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by David Mobley.
☆151Updated last week
Alternatives and similar repositories for drug-computing:
Users that are interested in drug-computing are comparing it to the libraries listed below
- MoleculeKit: Your favorite molecule manipulation kit☆211Updated this week
- Python for chemoinformatics☆109Updated 4 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆389Updated 3 weeks ago
- A Python library for structural cheminformatics☆94Updated 2 weeks ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆183Updated last year
- The MinHashed Atom Pair fingerprint of radius 2☆112Updated last year
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆281Updated last year
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆184Updated last month
- OpenMM tutorial for the MSBS course☆159Updated last week
- CReM: chemically reasonable mutations framework☆219Updated this week
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆113Updated 6 years ago
- ☆91Updated 3 years ago
- Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…☆263Updated last year
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆141Updated 2 months ago
- Scoring of shape and ESP similarity with RDKit☆209Updated last year
- PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.☆137Updated this week
- The repository pymolschortucts contains the a collection of shortcuts that are loaded on startup of PyMOL. These shortcuts enable websear…☆75Updated 9 months ago
- Software for biomolecular electrostatics and solvation calculations☆98Updated 5 months ago
- ChEMBL database structure pipelines☆198Updated 6 months ago
- Interactive molecule viewer for 2D structures☆217Updated last year
- A python toolkit for analysing membrane protein-lipid interactions.☆63Updated last year
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆176Updated last year
- Auto3D generates low-energy conformers from SMILES/SDF☆160Updated 6 months ago
- Accurately speed up AutoDock Vina☆139Updated last year
- A simple Python library to generate model peptides☆81Updated 4 years ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆188Updated last week
- An interoperable Python framework for biomolecular simulation.☆102Updated last week
- A script to run structural alerts using the RDKit and ChEMBL☆136Updated last year
- LiveCoMS GROMACS Tutorials Paper☆111Updated 5 years ago
- PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.☆136Updated 2 weeks ago