ADME-Space: a new tool for medicinal chemists to explore ADME properties

Abstract We introduce a new chemical space for drugs and drug-like molecules, exclusively based on their in silico ADME behaviour. This ADME-Space is based on self-organizing map (SOM) applied to 26,000 molecules. Twenty accurate QSPR models, describing important ADME properties, were developed and,...

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Autores principales:	Giovanni Bocci, Emanuele Carosati, Philippe Vayer, Alban Arrault, Sylvain Lozano, Gabriele Cruciani
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/deb5ede12b46457c80b0840c490ddc92
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spelling	oai:doaj.org-article:deb5ede12b46457c80b0840c490ddc922021-12-02T16:06:11ZADME-Space: a new tool for medicinal chemists to explore ADME properties10.1038/s41598-017-06692-02045-2322https://doaj.org/article/deb5ede12b46457c80b0840c490ddc922017-07-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-06692-0https://doaj.org/toc/2045-2322Abstract We introduce a new chemical space for drugs and drug-like molecules, exclusively based on their in silico ADME behaviour. This ADME-Space is based on self-organizing map (SOM) applied to 26,000 molecules. Twenty accurate QSPR models, describing important ADME properties, were developed and, successively, used as new molecular descriptors not related to molecular structure. Applications include permeability, active transport, metabolism and bioavailability studies, but the method can be even used to discuss drug-drug interactions (DDIs) or it can be extended to additional ADME properties. Thus, the ADME-Space opens a new framework for the multi-parametric data analysis in drug discovery where all ADME behaviours of molecules are condensed in one map: it allows medicinal chemists to simultaneously monitor several ADME properties, to rapidly select optimal ADME profiles, retrieve warning on potential ADME problems and DDIs or select proper in vitro experiments.Giovanni BocciEmanuele CarosatiPhilippe VayerAlban ArraultSylvain LozanoGabriele CrucianiNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-13 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Giovanni Bocci Emanuele Carosati Philippe Vayer Alban Arrault Sylvain Lozano Gabriele Cruciani ADME-Space: a new tool for medicinal chemists to explore ADME properties
description	Abstract We introduce a new chemical space for drugs and drug-like molecules, exclusively based on their in silico ADME behaviour. This ADME-Space is based on self-organizing map (SOM) applied to 26,000 molecules. Twenty accurate QSPR models, describing important ADME properties, were developed and, successively, used as new molecular descriptors not related to molecular structure. Applications include permeability, active transport, metabolism and bioavailability studies, but the method can be even used to discuss drug-drug interactions (DDIs) or it can be extended to additional ADME properties. Thus, the ADME-Space opens a new framework for the multi-parametric data analysis in drug discovery where all ADME behaviours of molecules are condensed in one map: it allows medicinal chemists to simultaneously monitor several ADME properties, to rapidly select optimal ADME profiles, retrieve warning on potential ADME problems and DDIs or select proper in vitro experiments.
format	article
author	Giovanni Bocci Emanuele Carosati Philippe Vayer Alban Arrault Sylvain Lozano Gabriele Cruciani
author_facet	Giovanni Bocci Emanuele Carosati Philippe Vayer Alban Arrault Sylvain Lozano Gabriele Cruciani
author_sort	Giovanni Bocci
title	ADME-Space: a new tool for medicinal chemists to explore ADME properties
title_short	ADME-Space: a new tool for medicinal chemists to explore ADME properties
title_full	ADME-Space: a new tool for medicinal chemists to explore ADME properties
title_fullStr	ADME-Space: a new tool for medicinal chemists to explore ADME properties
title_full_unstemmed	ADME-Space: a new tool for medicinal chemists to explore ADME properties
title_sort	adme-space: a new tool for medicinal chemists to explore adme properties
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/deb5ede12b46457c80b0840c490ddc92
work_keys_str_mv	AT giovannibocci admespaceanewtoolformedicinalchemiststoexploreadmeproperties AT emanuelecarosati admespaceanewtoolformedicinalchemiststoexploreadmeproperties AT philippevayer admespaceanewtoolformedicinalchemiststoexploreadmeproperties AT albanarrault admespaceanewtoolformedicinalchemiststoexploreadmeproperties AT sylvainlozano admespaceanewtoolformedicinalchemiststoexploreadmeproperties AT gabrielecruciani admespaceanewtoolformedicinalchemiststoexploreadmeproperties
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ADME-Space: a new tool for medicinal chemists to explore ADME properties

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