AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings
2021/07/19 by Jérôme Eberhardt, Diogo Santos‐Martins, Andreas F. Tillack +1 · 69 citations
Biochemistry, Genetics and Molecular Biology · Computer Science · Materials Science · #Computational Drug Discovery Methods #Machine Learning in Materials Science #Protein Structure and Dynamics
paper · doi:10.1021/acs.jcim.1c00203
openalex publication_date 2021/07/19 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/30
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.
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