Please use this identifier to cite or link to this item: http://hdl.handle.net/2445/109240
Title: The Performance of Several Docking Programs at Reproducing Protein-Macrolide-Like Crystal Structures
Author: Castro-Álvarez, Alejandro
Costa i Arnau, Anna M.
Vilarrasa i Llorens, Jaume
Keywords: Productes naturals
Cristal·lografia
Associació molecular
Natural products
Crystallography
Molecular association
Issue Date: 17-Jan-2017
Publisher: MDPI
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.
Note: Reproducció del document publicat a: https://doi.org/10.3390/molecules22010136
It is part of: Molecules, 2017, vol. 22, num. 1, p. 136
Related resource: https://doi.org/10.3390/molecules22010136
URI: http://hdl.handle.net/2445/109240
ISSN: 1420-3049
Appears in Collections:Articles publicats en revistes (Química Inorgànica i Orgànica)

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