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Confidence limits, error bars and method comparison in molecular modeling. Part 1: The calculation of confidence intervals
Computational chemistry is a largely empirical field that makes predictions with substantial uncertainty. And yet the use of standard statistical methods to quantify this uncertainty is often absent from published reports. This article covers the basics of confidence interval estimation for molecula...
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Springer International Publishing
2014
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4175406/ https://www.ncbi.nlm.nih.gov/pubmed/24899109 http://dx.doi.org/10.1007/s10822-014-9753-z |
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author | Nicholls, A. |
author_facet | Nicholls, A. |
author_sort | Nicholls, A. |
collection | PubMed |
description | Computational chemistry is a largely empirical field that makes predictions with substantial uncertainty. And yet the use of standard statistical methods to quantify this uncertainty is often absent from published reports. This article covers the basics of confidence interval estimation for molecular modeling using classical statistics. Alternate approaches such as non-parametric statistics and bootstrapping are discussed. |
format | Online Article Text |
id | pubmed-4175406 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2014 |
publisher | Springer International Publishing |
record_format | MEDLINE/PubMed |
spelling | pubmed-41754062014-09-30 Confidence limits, error bars and method comparison in molecular modeling. Part 1: The calculation of confidence intervals Nicholls, A. J Comput Aided Mol Des Special Series Computational chemistry is a largely empirical field that makes predictions with substantial uncertainty. And yet the use of standard statistical methods to quantify this uncertainty is often absent from published reports. This article covers the basics of confidence interval estimation for molecular modeling using classical statistics. Alternate approaches such as non-parametric statistics and bootstrapping are discussed. Springer International Publishing 2014-06-05 2014 /pmc/articles/PMC4175406/ /pubmed/24899109 http://dx.doi.org/10.1007/s10822-014-9753-z Text en © The Author(s) 2014 https://creativecommons.org/licenses/by/4.0/ Open AccessThis article is distributed under the terms of the Creative Commons Attribution License which permits any use, distribution, and reproduction in any medium, provided the original author(s) and the source are credited. |
spellingShingle | Special Series Nicholls, A. Confidence limits, error bars and method comparison in molecular modeling. Part 1: The calculation of confidence intervals |
title | Confidence limits, error bars and method comparison in molecular modeling. Part 1: The calculation of confidence intervals |
title_full | Confidence limits, error bars and method comparison in molecular modeling. Part 1: The calculation of confidence intervals |
title_fullStr | Confidence limits, error bars and method comparison in molecular modeling. Part 1: The calculation of confidence intervals |
title_full_unstemmed | Confidence limits, error bars and method comparison in molecular modeling. Part 1: The calculation of confidence intervals |
title_short | Confidence limits, error bars and method comparison in molecular modeling. Part 1: The calculation of confidence intervals |
title_sort | confidence limits, error bars and method comparison in molecular modeling. part 1: the calculation of confidence intervals |
topic | Special Series |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4175406/ https://www.ncbi.nlm.nih.gov/pubmed/24899109 http://dx.doi.org/10.1007/s10822-014-9753-z |
work_keys_str_mv | AT nichollsa confidencelimitserrorbarsandmethodcomparisoninmolecularmodelingpart1thecalculationofconfidenceintervals |