Journal of Chemical Information and Modeling· 2021Q1
AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings
- 6,839citations
- Q1SCImago
- 2021year
Short summary
AutoDock Vina 1.2.0 now supports macrocycle and explicit water molecule modeling, previously a limitation compared to other AutoDock programs.
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Key points
- AutoDock Vina 1.2.0 now models macrocycles and explicit water molecules.
- Supports the AutoDock4.2 scoring function.
- Enables simultaneous docking of multiple ligands and batch processing.
- Includes Python bindings for scripting and workflow automation.
AI-generated from the title and abstract; the full text is not read.
Abstract
AutoDock Vina is arguably one of the fastest and most widely used open-source programs for molecular docking. However, compared to other programs in the AutoDock Suite, it lacks support for modeling specific features such as macrocycles or explicit water molecules. Here, we describe the implementation of this functionality in AutoDock Vina 1.2.0. Additionally, AutoDock Vina 1.2.0 supports the AutoDock4.2 scoring function, simultaneous docking of multiple ligands, and a batch mode for docking a large number of ligands. Furthermore, we implemented Python bindings to facilitate scripting and the development of docking workflows. This work is an effort toward the unification of the features of the AutoDock4 and AutoDock Vina programs. The source code is available at https://github.com/ccsb-scripps/AutoDock-Vina.
The authors' abstract, as published at the source. Journal of Chemical Information and Modeling, 2021 · DOI ↗
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Field: Computational Theory and Mathematics
Computational Theory and MathematicsComputer Science