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

被引：2772

作者：

Eberhardt, Jerome ^{[1
]}

Santos-Martins, Diogo ^{[1
]}

Tillack, Andreas F. ^{[1
]}

Forli, Stefano ^{[1
]}

机构：

[1] Scripps Res, Dept Integrat Struct & Computat Biol, La Jolla, CA 92037 USA

来源：

JOURNAL OF CHEMICAL INFORMATION AND MODELING | 2021年 / 61卷 / 08期

关键词：

INHOMOGENEOUS FLUID APPROACH; PROTEIN-LIGAND; SOLVATION THERMODYNAMICS; SCORING FUNCTIONS; VALIDATION; ACCURATE;

D O I：

10.1021/acs.jcim.1c00203

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

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.

引用

页码：3891 / 3898

页数：8

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