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Molecules 2017, 22(1), 136; doi:10.3390/molecules22010136

The Performance of Several Docking Programs at Reproducing Protein–Macrolide-Like Crystal Structures

Organic Chemistry Section, Facultat de Química, Diagonal 645, Universitat de Barcelona, 08028 Barcelona, Catalonia, Spain
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Academic Editor: Roberta Galeazzi
Received: 20 December 2016 / Revised: 8 January 2017 / Accepted: 11 January 2017 / Published: 17 January 2017
(This article belongs to the Special Issue Biomolecular Simulations)
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Abstract

The accuracy of five docking programs at reproducing crystallographic structures of complexes of 8 macrolides and 12 related macrocyclic structures, all with their corresponding receptors, was evaluated. Self-docking calculations indicated excellent performance in all cases (mean RMSD values ≤ 1.0) and confirmed the speed of AutoDock Vina. Afterwards, the lowest-energy conformer of each molecule and all the conformers lying 0–10 kcal/mol above it (as given by Macrocycle, from MacroModel 10.0) were subjected to standard docking calculations. While each docking method has its own merits, the observed speed of the programs was as follows: Glide 6.6 > AutoDock Vina 1.1.2 > DOCK 6.5 >> AutoDock 4.2.6 > AutoDock 3.0.5. For most of the complexes, the five methods predicted quite correct poses of ligands at the binding sites, but the lower RMSD values for the poses of highest affinity were in the order: Glide 6.6 ≈ AutoDock Vina ≈ DOCK 6.5 > AutoDock 4.2.6 >> AutoDock 3.0.5. By choosing the poses closest to the crystal structure the order was: AutoDock Vina > Glide 6.6 ≈ DOCK 6.5 ≥ AutoDock 4.2.6 >> AutoDock 3.0.5. Re-scoring (AutoDock 4.2.6//AutoDock Vina, Amber Score and MM-GBSA) improved the agreement between the calculated and experimental data. For all intents and purposes, these three methods are equally reliable. View Full-Text
Keywords: macrolides; natural products; docking; AutoDock; Vina; DOCK; Glide macrolides; natural products; docking; AutoDock; Vina; DOCK; Glide
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MDPI and ACS Style

Castro-Alvarez, A.; Costa, A.M.; Vilarrasa, J. The Performance of Several Docking Programs at Reproducing Protein–Macrolide-Like Crystal Structures. Molecules 2017, 22, 136.

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