Lions and tigers and bears, oh my! Three barriers to progress in computer-aided molecular design

The computational chemistry and cheminformatics community faces many challenges to advancing the state of the art. We discuss three of those challenges here: accurately estimating the contribution of entropy to ligand binding; reliably estimating the uncertainties in model predictions for new molecu...

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Detalles Bibliográficos
Autores principales: Clark, Robert D., Waldman, Marvin
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer Netherlands 2011
Materias:
Perspective
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3268986/
https://www.ncbi.nlm.nih.gov/pubmed/22160503
http://dx.doi.org/10.1007/s10822-011-9504-3
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author Clark, Robert D.
Waldman, Marvin
author_facet Clark, Robert D.
Waldman, Marvin
author_sort Clark, Robert D.
collection PubMed
description The computational chemistry and cheminformatics community faces many challenges to advancing the state of the art. We discuss three of those challenges here: accurately estimating the contribution of entropy to ligand binding; reliably estimating the uncertainties in model predictions for new molecules; and being able to effectively curate the ever-expanding literature and commercial databases needed to build new models.
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spelling pubmed-32689862012-02-16 Lions and tigers and bears, oh my! Three barriers to progress in computer-aided molecular design Clark, Robert D. Waldman, Marvin J Comput Aided Mol Des Perspective The computational chemistry and cheminformatics community faces many challenges to advancing the state of the art. We discuss three of those challenges here: accurately estimating the contribution of entropy to ligand binding; reliably estimating the uncertainties in model predictions for new molecules; and being able to effectively curate the ever-expanding literature and commercial databases needed to build new models. Springer Netherlands 2011-12-10 2012 /pmc/articles/PMC3268986/ /pubmed/22160503 http://dx.doi.org/10.1007/s10822-011-9504-3 Text en © The Author(s) 2011 https://creativecommons.org/licenses/by-nc/4.0/ This article is distributed under the terms of the Creative Commons Attribution Noncommercial License which permits any noncommercial use, distribution, and reproduction in any medium, provided the original author(s) and source are credited.
spellingShingle Perspective
Clark, Robert D.
Waldman, Marvin
Lions and tigers and bears, oh my! Three barriers to progress in computer-aided molecular design
title Lions and tigers and bears, oh my! Three barriers to progress in computer-aided molecular design
title_full Lions and tigers and bears, oh my! Three barriers to progress in computer-aided molecular design
title_fullStr Lions and tigers and bears, oh my! Three barriers to progress in computer-aided molecular design
title_full_unstemmed Lions and tigers and bears, oh my! Three barriers to progress in computer-aided molecular design
title_short Lions and tigers and bears, oh my! Three barriers to progress in computer-aided molecular design
title_sort lions and tigers and bears, oh my! three barriers to progress in computer-aided molecular design
topic Perspective
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3268986/
https://www.ncbi.nlm.nih.gov/pubmed/22160503
http://dx.doi.org/10.1007/s10822-011-9504-3
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