Accuracy evaluation and addition of improved dihedral parameters for the MMFF94s

The Platinum dataset of protein-bound ligand conformations was used to benchmark the ability of the MMFF94s force field to generate bioactive conformations by minimization of randomly generated conformers. Torsion angle parameters that generally caused wrong geometries were reparameterized by conduc...

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Detalles Bibliográficos
Autores principales: Wahl, Joel, Freyss, Joel, von Korff, Modest, Sander, Thomas
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2019
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6686419/
https://www.ncbi.nlm.nih.gov/pubmed/31392432
http://dx.doi.org/10.1186/s13321-019-0371-6
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author Wahl, Joel
Freyss, Joel
von Korff, Modest
Sander, Thomas
author_facet Wahl, Joel
Freyss, Joel
von Korff, Modest
Sander, Thomas
author_sort Wahl, Joel
collection PubMed
description The Platinum dataset of protein-bound ligand conformations was used to benchmark the ability of the MMFF94s force field to generate bioactive conformations by minimization of randomly generated conformers. Torsion angle parameters that generally caused wrong geometries were reparameterized by conducting dihedral scans using ab initio calculations at the MP2 level. This reparameterization resulted in a systematic improvement of generated conformations.
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spelling pubmed-66864192019-08-13 Accuracy evaluation and addition of improved dihedral parameters for the MMFF94s Wahl, Joel Freyss, Joel von Korff, Modest Sander, Thomas J Cheminform Research Article The Platinum dataset of protein-bound ligand conformations was used to benchmark the ability of the MMFF94s force field to generate bioactive conformations by minimization of randomly generated conformers. Torsion angle parameters that generally caused wrong geometries were reparameterized by conducting dihedral scans using ab initio calculations at the MP2 level. This reparameterization resulted in a systematic improvement of generated conformations. Springer International Publishing 2019-08-07 /pmc/articles/PMC6686419/ /pubmed/31392432 http://dx.doi.org/10.1186/s13321-019-0371-6 Text en © The Author(s) 2019 Open AccessThis article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated.
spellingShingle Research Article
Wahl, Joel
Freyss, Joel
von Korff, Modest
Sander, Thomas
Accuracy evaluation and addition of improved dihedral parameters for the MMFF94s
title Accuracy evaluation and addition of improved dihedral parameters for the MMFF94s
title_full Accuracy evaluation and addition of improved dihedral parameters for the MMFF94s
title_fullStr Accuracy evaluation and addition of improved dihedral parameters for the MMFF94s
title_full_unstemmed Accuracy evaluation and addition of improved dihedral parameters for the MMFF94s
title_short Accuracy evaluation and addition of improved dihedral parameters for the MMFF94s
title_sort accuracy evaluation and addition of improved dihedral parameters for the mmff94s
topic Research Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6686419/
https://www.ncbi.nlm.nih.gov/pubmed/31392432
http://dx.doi.org/10.1186/s13321-019-0371-6
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