AutoDock Vina (smina)
An enhanced fork of AutoDock Vina offering customizable scoring functions, improved sampling, and better performance for molecular docking simulations.
The smina fork of AutoDock Vina is a derivative of the original AutoDock Vina program, designed to provide additional features and improvements for molecular docking simulations. Developed by the laboratory of David Koes, smina aims to offer more flexibility, enhanced performance, and new capabilities that are particularly useful for the drug discovery community.
Estimated resource cost: 0.0005786150000000001
Categories: Ligand/Drug Design & Screening, Molecular Docking & Interactions
Tags: Affinity Prediction Protein–Ligand Docking Virtual Screening
Key Capabilities
- Allows the use of different or user-defined scoring functions for more tailored docking studies.
- Enhanced sampling techniques for more efficient exploration of conformational space.
- Compatibility with a wider range of input and output file formats, facilitating integration with other tools.
- More control over the definition of the docking search space, including complex regions of interest.
- Better handling of ligand flexibility, supporting more rotatable bonds and complex conformations.
- Improved procedures for energy minimization to refine docking poses, ensuring stable and accurate predictions.
- Various optimizations to reduce computation times and enhance performance.
- User-friendly features and interface options to simplify docking setup and analysis.
- Perform local searches within a defined search space, useful for focused docking studies.
- Adjustable number of iterations for energy minimization using steepest descent.
Runtime Statistics
| Metric | Value |
|---|---|
| runtime_mean | 200 |
| runtime_median | 16 |
| runtime_std | 2098 |
| runtime_90th_percentile | 109 |
| runtime_max | 85891 |
Similar Tools
- DiffDock-L
- DynamicBind
- GNINA
- SPRINT
Ready to submit your job?
Review your configuration, then confirm the estimated credit cost before you run the job. Note that credit estimates are not guaranteed and runtime can vary depending on inputs and settings.
Estimated Credits: 0.0005786150000000001
Invite-only, limited-time access. Please contact ztang@getantibody.com.
Invite-only, limited-time access. Please contact ztang@getantibody.com.