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Current Issues in Pharmacy and Medical Sciences, 1(25), p. 42-45

DOI: 10.12923/j.2084-980x/25.1/a.08

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Comparison of two molecular docking programs: The accuracy of ligand pose prediction

Journal article published in 2012 by Marcin Maciejewski, Katarzyna Targowska-Duda ORCID, Anita Płazińska
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Preprint: policy unknown
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Postprint: policy unknown
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Published version: policy unknown

Abstract

The study was perform to compare the output of two different docking programs (Molegro Vritual Docker and AutoDock) in simulation of ligand-receptor interactions for β1 and β2 adrenergic receptors. The exactness of the predicted ligand positions was estimated on the basis of the thirteen known crystallographic structures of the ligand-receptor complexes taken from the PDB database. Significant differences in docking results obtained by using both tested programs were observed. The overall RMSD-based scoring suggests that the procedures and algorithms implemented in AutoDock lead to slightly better results.