aretasg / dockitLinks
High-throughput molecular docking with multiple targets and ligands using Vina series engines
☆31Updated 4 years ago
Alternatives and similar repositories for dockit
Users that are interested in dockit are comparing it to the libraries listed below
Sorting:
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- MD pharmacophores and virtual screening☆33Updated last year
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆44Updated 4 months ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆34Updated 4 years ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆48Updated last week
- RF-Score-VS binary☆31Updated 6 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 4 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated last year
- Molecular docking with Alchemical Interaction Grids☆28Updated 3 weeks ago
- Fast and accurate molecular docking with an AI pose scoring function☆39Updated last year
- ☆89Updated 3 months ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆25Updated 3 years ago
- ☆33Updated last year
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆33Updated last year
- The code for the QuickVina homepage.☆34Updated 2 years ago
- 3D ligand-based pharmacophore modeling☆48Updated 3 weeks ago
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Updated 2 years ago
- Molecular Dynamics on Google Compute Engine, Colab, AWS (Amazon Web Services) and other Cloud Computing services☆17Updated 5 months ago
- Python package to facilitate the use of popular docking software☆16Updated 2 years ago
- ☆17Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- ☆45Updated 3 weeks ago
- Computational Chemistry Workflows☆53Updated 2 years ago
- Fully automated high-throughput MD pipeline☆60Updated 3 weeks ago
- pythonic interface to virtual screening software☆87Updated 2 years ago
- ☆20Updated 2 years ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆29Updated this week
- Scripts to do docking, single virtual screening, and etc.☆18Updated last year
- a tool for protein-ligand binding affinity prediction☆36Updated 2 years ago