Speed vs Accuracy: Effect on Ligand Pose Accuracy of Varying Box Size and Exhaustiveness in AutoDock Vina-Reference-Cited by-同舟云学术

Speed vs Accuracy: Effect on Ligand Pose Accuracy of Varying Box Size and Exhaustiveness in AutoDock Vina

Published:2022-11-11 Issue:2 Volume:42 Page:2200188
ISSN:1868-1743
Container-title:Molecular Informatics
language:en
Short-container-title:Molecular Informatics

Author:

Agarwal Rupesh¹²^ORCID,Smith Jeremy C.¹²

Affiliation:

1. UT/ORNL Center for Molecular Biophysics Oak Ridge National Laboratory Oak Ridge TN 37831-6309 USA

2. Department of Biochemistry and Cellular and Molecular Biology University of Tennessee, Knoxville 14311 Cumberland Avenue Knoxville TN 37996-1939 USA

Funder

Office of Science

Publisher

Wiley

Subject

Organic Chemistry,Computer Science Applications,Drug Discovery,Molecular Medicine,Structural Biology

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/minf.202200188

Reference30 articles.

1. Evaluation of AutoDock and AutoDock Vina on the CASF-2013 Benchmark

2. AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

3. MolAICal: a soft tool for 3D drug design of protein targets by artificial intelligence and classical algorithm

4. Combination of pose and rank consensus in docking-based virtual screening: the best of both worlds

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