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AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings

Jérôme Eberhardt; Diogo Santos‐Martins; Andreas F. Tillack; Stefano Forli · Journal of Chemical Information and Modeling · 2021

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Author / responsible party
Jérôme Eberhardt; Diogo Santos‐Martins; Andreas F. Tillack; Stefano Forli
Publisher
Journal of Chemical Information and Modeling
Year
2021
Language
English

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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.

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APA 7

Eberhardt, J, Santos‐Martins, D, Tillack, A. F, & Forli, S. (2021). AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings. https://doi.org/10.1021/acs.jcim.1c00203

MLA

Eberhardt, Jérôme, et al. "AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings." 2021. https://doi.org/10.1021/acs.jcim.1c00203.

Chicago

Eberhardt, Jérôme, Diogo Santos‐Martins, Andreas F. Tillack, and Stefano Forli. 2021. "AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings.". https://doi.org/10.1021/acs.jcim.1c00203.

Harvard

Eberhardt, J. et al. 2021, AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings, Journal of Chemical Information and Modeling, available at: https://doi.org/10.1021/acs.jcim.1c00203 [Accessed 8 Aug. 2026].

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Title
AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings
Author / contributors
Jérôme Eberhardt; Diogo Santos‐Martins; Andreas F. Tillack; Stefano Forli
Publisher
Journal of Chemical Information and Modeling
Publication year
2021
Language
English

Subjects

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AutoDock; Python (programming language); Computer science; Docking (animal); Source code; Scripting language; Programming language; Operating system; Chemistry; Biochemistry; Medicine; Gene
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