mungpeter / Structure-Based_dockingLinks
Scripts to do docking, single virtual screening, and etc.
☆20Updated last year
Alternatives and similar repositories for Structure-Based_docking
Users that are interested in Structure-Based_docking are comparing it to the libraries listed below
Sorting:
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆24Updated 3 years ago
- ☆51Updated 5 months ago
- Computational Chemistry Workflows☆55Updated 3 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 4 years ago
- MD pharmacophores and virtual screening☆33Updated last year
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆26Updated 4 years ago
- Machine learning accelerated docking screens☆62Updated 9 months ago
- ☆40Updated 7 months ago
- A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations☆12Updated 2 years ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆48Updated 8 months ago
- Open-source online virtual screening tools for large databases☆32Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆30Updated 5 months ago
- Fully automated high-throughput MD pipeline☆80Updated last month
- Python package to facilitate the use of popular docking software☆16Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Fully automated docking pipeline (can be run in distributed environments)☆51Updated last month
- 3D ligand-based pharmacophore modeling☆50Updated 5 months ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆41Updated last year
- ☆55Updated 3 weeks ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆45Updated 4 years ago
- Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina☆22Updated 5 years ago
- Improving protein–ligand docking and screening accuracies by incorporating a scoring function correction term☆29Updated 10 months ago
- ☆35Updated last year
- An open library to work with pharmacophores.☆46Updated 2 years ago
- Use AutoDock for Ligand-based Virtual Screening☆23Updated last year
- ☆33Updated last year
- ☆21Updated 2 years ago
- Collection of Python scripts to setup and run simulations with OpenMM☆17Updated 5 years ago
- Collection of tools to calculate properties of natural or synthetic peptides and proteins.☆41Updated 2 weeks ago