aretasg / dockit
High-throughput molecular docking with multiple targets and ligands using Vina series engines
☆30Updated 4 years ago
Alternatives and similar repositories for dockit:
Users that are interested in dockit are comparing it to the libraries listed below
- ☆86Updated last year
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆37Updated 2 weeks ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 2 years ago
- Fast and accurate molecular docking with an AI pose scoring function☆37Updated last year
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Subpocket-based fingerprint for kinase pocket comparison☆32Updated last year
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆43Updated 2 weeks ago
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆27Updated 3 weeks ago
- ☆31Updated 10 months ago
- MD pharmacophores and virtual screening☆33Updated last year
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆26Updated 3 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆33Updated 4 years ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆18Updated last year
- Computational Chemistry Workflows☆54Updated 2 years ago
- RF-Score-VS binary☆30Updated 6 years ago
- Kinase-focused fragment library☆64Updated 2 weeks ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 3 years ago
- An open library to work with pharmacophores.