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An in silico Approach for Integrating Phenotypic and Target‐based Approaches in Drug Discovery

Phenotypic and target‐based approaches are useful methods in drug discovery. The phenotypic approach is an experimental approach for evaluating the phenotypic response. The target‐based approach is a rational approach for screening drug candidates targeting a biomolecule that causes diseases. These...

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Detalles Bibliográficos
Autores principales: Iwata, Hiroaki, Kojima, Ryosuke, Okuno, Yasushi
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2019
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7050533/
https://www.ncbi.nlm.nih.gov/pubmed/31638744
http://dx.doi.org/10.1002/minf.201900096
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author Iwata, Hiroaki
Kojima, Ryosuke
Okuno, Yasushi
author_facet Iwata, Hiroaki
Kojima, Ryosuke
Okuno, Yasushi
author_sort Iwata, Hiroaki
collection PubMed
description Phenotypic and target‐based approaches are useful methods in drug discovery. The phenotypic approach is an experimental approach for evaluating the phenotypic response. The target‐based approach is a rational approach for screening drug candidates targeting a biomolecule that causes diseases. These approaches are widely used for drug discovery. However, two serious problems of target deconvolution and polypharmacology are encountered in these conventional experimental approaches. To overcome these two problems, we developed a new in silico method using a probabilistic framework. This method integrates both the phenotypic and target‐based approaches to estimate a relevant network from compound to phenotype. Our method can computationally execute target deconvolution considering polypharmacology and can provide keys for understanding the pathway and mechanism from compound to phenotype, thereby promoting drug discovery.
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spelling pubmed-70505332020-03-09 An in silico Approach for Integrating Phenotypic and Target‐based Approaches in Drug Discovery Iwata, Hiroaki Kojima, Ryosuke Okuno, Yasushi Mol Inform Full Papers Phenotypic and target‐based approaches are useful methods in drug discovery. The phenotypic approach is an experimental approach for evaluating the phenotypic response. The target‐based approach is a rational approach for screening drug candidates targeting a biomolecule that causes diseases. These approaches are widely used for drug discovery. However, two serious problems of target deconvolution and polypharmacology are encountered in these conventional experimental approaches. To overcome these two problems, we developed a new in silico method using a probabilistic framework. This method integrates both the phenotypic and target‐based approaches to estimate a relevant network from compound to phenotype. Our method can computationally execute target deconvolution considering polypharmacology and can provide keys for understanding the pathway and mechanism from compound to phenotype, thereby promoting drug discovery. John Wiley and Sons Inc. 2019-10-22 2020-01 /pmc/articles/PMC7050533/ /pubmed/31638744 http://dx.doi.org/10.1002/minf.201900096 Text en © 2019 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA. This is an open access article under the terms of the http://creativecommons.org/licenses/by/4.0/ License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.
spellingShingle Full Papers
Iwata, Hiroaki
Kojima, Ryosuke
Okuno, Yasushi
An in silico Approach for Integrating Phenotypic and Target‐based Approaches in Drug Discovery
title An in silico Approach for Integrating Phenotypic and Target‐based Approaches in Drug Discovery
title_full An in silico Approach for Integrating Phenotypic and Target‐based Approaches in Drug Discovery
title_fullStr An in silico Approach for Integrating Phenotypic and Target‐based Approaches in Drug Discovery
title_full_unstemmed An in silico Approach for Integrating Phenotypic and Target‐based Approaches in Drug Discovery
title_short An in silico Approach for Integrating Phenotypic and Target‐based Approaches in Drug Discovery
title_sort in silico approach for integrating phenotypic and target‐based approaches in drug discovery
topic Full Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7050533/
https://www.ncbi.nlm.nih.gov/pubmed/31638744
http://dx.doi.org/10.1002/minf.201900096
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