AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings
Тип публикации: Journal Article
Дата публикации: 2021-07-19
scimago Q1
wos Q1
БС1
SJR: 1.467
CiteScore: 9.8
Impact factor: 5.3
ISSN: 15499596, 1549960X
PubMed ID:
34278794
General Chemistry
Computer Science Applications
General Chemical Engineering
Library and Information Sciences
Краткое описание
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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Eberhardt J. et al. AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings // Journal of Chemical Information and Modeling. 2021. Vol. 61. No. 8. pp. 3891-3898.
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Eberhardt J., Santos Martins D., Tillack A. F., Forli S. AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings // Journal of Chemical Information and Modeling. 2021. Vol. 61. No. 8. pp. 3891-3898.
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TY - JOUR
DO - 10.1021/acs.jcim.1c00203
UR - https://doi.org/10.1021/acs.jcim.1c00203
TI - AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings
T2 - Journal of Chemical Information and Modeling
AU - Eberhardt, Jerome
AU - Santos Martins, Diogo
AU - Tillack, Andreas F
AU - Forli, Stefano
PY - 2021
DA - 2021/07/19
PB - American Chemical Society (ACS)
SP - 3891-3898
IS - 8
VL - 61
PMID - 34278794
SN - 1549-9596
SN - 1549-960X
ER -
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@article{2021_Eberhardt,
author = {Jerome Eberhardt and Diogo Santos Martins and Andreas F Tillack and Stefano Forli},
title = {AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings},
journal = {Journal of Chemical Information and Modeling},
year = {2021},
volume = {61},
publisher = {American Chemical Society (ACS)},
month = {jul},
url = {https://doi.org/10.1021/acs.jcim.1c00203},
number = {8},
pages = {3891--3898},
doi = {10.1021/acs.jcim.1c00203}
}
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Eberhardt, Jerome, et al. “AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings.” Journal of Chemical Information and Modeling, vol. 61, no. 8, Jul. 2021, pp. 3891-3898. https://doi.org/10.1021/acs.jcim.1c00203.