FoldingAtHome / covid-moonshot
Scripts and input files associated with docking and free energy calculations for the COVID Moonshot
☆57Updated last year
Related projects ⓘ
Alternatives and complementary repositories for covid-moonshot
- Structure-informed machine learning for kinase modeling☆52Updated this week
- Best practice document for alchemical free energy calculations going to livecoms journal☆63Updated 3 weeks ago
- RxDock is a fork of rDock. Note: the latest code is under development. Please do git checkout patched-rdock after clone if you want patch…☆68Updated 2 years ago
- Code and resources for the EPSRC BioSimSpace project.☆77Updated last week
- Calculation of interatomic interactions in molecular structures☆75Updated 2 months ago
- Tool suite for analysing molecular dynamics trajectories using network analysis and PRS☆39Updated 5 months ago
- Software for the prediction of FRET data from conformational ensembles.☆22Updated this week
- ☆41Updated 2 years ago
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆29Updated 4 years ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆34Updated 9 months ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆33Updated 2 years ago
- Molecular bloom filter tool☆112Updated 7 months ago
- Calculation of interatomic interactions in molecular structures☆69Updated 2 years ago
- An open set of tools for automating tasks relating to small molecules☆63Updated 3 years ago
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆53Updated 2 years ago
- A primer on statistical mechanics for biochemists☆46Updated 2 years ago
- pythonic interface to virtual screening software☆86Updated last year
- pKa estimates for proteins using an ensemble approach☆27Updated last month
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆50Updated 2 weeks ago
- Subpocket-based fingerprint for kinase pocket comparison☆31Updated last year
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆33Updated 3 years ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆43Updated last year
- Materials from the (virtual) 2020 RDKit UGM☆51Updated 4 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- MMTSB Tool Set☆30Updated last week
- FreeSASA Python Module☆47Updated 11 months ago
- A Python package to calculate, visualize and analyze correlation maps of proteins.☆39Updated last week
- The code for the QuickVina homepage.☆30Updated 2 years ago
- PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.☆86Updated 3 months ago
- PyRod - Tracing water molecules in molecular dynamics simulations☆46Updated 3 years ago