ci-lab-cz / easydockLinks
Fully automated docking pipeline (can be run in distributed environments)
☆53Updated last week
Alternatives and similar repositories for easydock
Users that are interested in easydock are comparing it to the libraries listed below
Sorting:
- Fully automated high-throughput MD pipeline☆84Updated 2 months ago
- Computational Chemistry Workflows☆56Updated 3 years ago
- Cloud-based Drug Binding Structure Prediction☆42Updated this week
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆55Updated 3 weeks ago
- ☆52Updated 6 months ago
- ☆28Updated 6 months ago
- Open-source online virtual screening tools for large databases☆33Updated last year
- ☆98Updated 8 months ago
- The code for the QuickVina homepage.☆35Updated 3 years ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆50Updated last week
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆45Updated 4 years ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆41Updated last year
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆26Updated 4 years ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆31Updated 2 weeks ago
- An open library to work with pharmacophores.☆47Updated 2 years ago
- MD pharmacophores and virtual screening☆34Updated last year
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆35Updated 4 months ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆37Updated last week
- Ligand-Protein Interaction Mapping☆64Updated 6 months ago
- Collection of tools to calculate properties of natural or synthetic peptides and proteins.☆43Updated this week
- ☆35Updated last year
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- Machine learning accelerated docking screens☆65Updated 9 months ago
- Use AutoDock for Ligand-based Virtual Screening☆23Updated last year
- Open-source tool for synthons-based library design.☆83Updated 10 months ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆24Updated 4 months ago
- RF-Score-VS binary☆31Updated 6 years ago
- Binding pocket optimization based on force fields and docking scoring functions☆36Updated 7 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆68Updated 2 years ago