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.
☆149Updated 3 weeks ago
Alternatives and similar repositories for drug-computing:
Users that are interested in drug-computing are comparing it to the libraries listed below
- A Python library for structural cheminformatics☆93Updated 11 months ago
- Python for chemoinformatics☆109Updated 3 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆380Updated last week
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆276Updated 11 months ago
- CReM: chemically reasonable mutations framework☆214Updated last month
- MoleculeKit: Your favorite molecule manipulation kit☆209Updated this week
- The MinHashed Atom Pair fingerprint of radius 2☆111Updated last year
- ChEMBL database structure pipelines☆197Updated 4 months ago
- Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…☆263Updated last year
- Interface for AutoDock, molecule parameterization☆219Updated this week
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆183Updated last year
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆185Updated this week
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆113Updated 6 years ago
- Scoring of shape and ESP similarity with RDKit☆208Updated last year
- ☆91Updated 3 years ago
- Interactive molecule viewer for 2D structures☆215Updated last year
- LiveCoMS GROMACS Tutorials Paper☆110Updated 5 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆173Updated last year
- PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.☆135Updated last month
- Software for biomolecular electrostatics and solvation calculations☆97Updated 4 months ago
- Auto3D generates low-energy conformers from SMILES/SDF☆154Updated 5 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆180Updated last week
- Library for computing dynamic non-covalent contact networks in proteins throughout MD Simulation☆104Updated last year
- A script to run structural alerts using the RDKit and ChEMBL☆135Updated last year
- OpenMM tutorial for the MSBS course☆156Updated this week
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆139Updated last month
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆271Updated 3 weeks ago
- RDKit related blog posts, notebooks, and data.☆125Updated last week
- Some useful RDKit functions☆153Updated last month
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆147Updated last year