Missed opportunities in large scale comparison of QSAR and conformal prediction methods and their applications in drug discovery

Recently Bosc et al. (J Cheminform 11(1): 4, 2019), published an article describing a case study that directly compares conformal predictions with traditional QSAR methods for large-scale predictions of target-ligand binding. We consider this study to be very important. Unfortunately, we have found...

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Detalles Bibliográficos
Autor principal: Krstajic, Damjan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2019
Materias:
Letter to the Editor
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6833156/
https://www.ncbi.nlm.nih.gov/pubmed/33430942
http://dx.doi.org/10.1186/s13321-019-0387-y
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author Krstajic, Damjan
author_facet Krstajic, Damjan
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description Recently Bosc et al. (J Cheminform 11(1): 4, 2019), published an article describing a case study that directly compares conformal predictions with traditional QSAR methods for large-scale predictions of target-ligand binding. We consider this study to be very important. Unfortunately, we have found several issues in the authors’ approach as well as in the presentation of their findings.
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spelling pubmed-68331562019-11-12 Missed opportunities in large scale comparison of QSAR and conformal prediction methods and their applications in drug discovery Krstajic, Damjan J Cheminform Letter to the Editor Recently Bosc et al. (J Cheminform 11(1): 4, 2019), published an article describing a case study that directly compares conformal predictions with traditional QSAR methods for large-scale predictions of target-ligand binding. We consider this study to be very important. Unfortunately, we have found several issues in the authors’ approach as well as in the presentation of their findings. Springer International Publishing 2019-11-06 /pmc/articles/PMC6833156/ /pubmed/33430942 http://dx.doi.org/10.1186/s13321-019-0387-y 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 Letter to the Editor
Krstajic, Damjan
Missed opportunities in large scale comparison of QSAR and conformal prediction methods and their applications in drug discovery
title Missed opportunities in large scale comparison of QSAR and conformal prediction methods and their applications in drug discovery
title_full Missed opportunities in large scale comparison of QSAR and conformal prediction methods and their applications in drug discovery
title_fullStr Missed opportunities in large scale comparison of QSAR and conformal prediction methods and their applications in drug discovery
title_full_unstemmed Missed opportunities in large scale comparison of QSAR and conformal prediction methods and their applications in drug discovery
title_short Missed opportunities in large scale comparison of QSAR and conformal prediction methods and their applications in drug discovery
title_sort missed opportunities in large scale comparison of qsar and conformal prediction methods and their applications in drug discovery
topic Letter to the Editor
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6833156/
https://www.ncbi.nlm.nih.gov/pubmed/33430942
http://dx.doi.org/10.1186/s13321-019-0387-y
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