Solubility prediction in the bRo5 chemical space: where are we right now?

Modelling the solubility of compounds in the “beyond Rule of 5” (bRo5) chemical space is in its infancy and to date only a few studies have been reported in the literature. Based on our own results, and those already published, we conclude that consideration of conformational flexibility and chamele...

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Autores principales: Ermondi, Giuseppe, Poongavanam, Vasanthanathan, Vallaro, Maura, Kihlberg, Jan, Caron, Giulia
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Association of Physical Chemists 2020
Materias:
Original Scientific Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8915608/
https://www.ncbi.nlm.nih.gov/pubmed/35300306
http://dx.doi.org/10.5599/admet.834
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author Ermondi, Giuseppe
Poongavanam, Vasanthanathan
Vallaro, Maura
Kihlberg, Jan
Caron, Giulia
author_facet Ermondi, Giuseppe
Poongavanam, Vasanthanathan
Vallaro, Maura
Kihlberg, Jan
Caron, Giulia
author_sort Ermondi, Giuseppe
collection PubMed
description Modelling the solubility of compounds in the “beyond Rule of 5” (bRo5) chemical space is in its infancy and to date only a few studies have been reported in the literature. Based on our own results, and those already published, we conclude that consideration of conformational flexibility and chameleon like behaviour is important, but quantitative models that account for these properties remain to be developed. Inclusion of 3D information appears to be somewhat less important than for cell permeability and extremely challenging due to the difficulties of accurate conformational sampling in the bRo5 space. Currently, methods for modelling of solubility will have to be tailored to the set of investigated compounds.
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spelling pubmed-89156082022-03-16 Solubility prediction in the bRo5 chemical space: where are we right now? Ermondi, Giuseppe Poongavanam, Vasanthanathan Vallaro, Maura Kihlberg, Jan Caron, Giulia ADMET DMPK Original Scientific Papers Modelling the solubility of compounds in the “beyond Rule of 5” (bRo5) chemical space is in its infancy and to date only a few studies have been reported in the literature. Based on our own results, and those already published, we conclude that consideration of conformational flexibility and chameleon like behaviour is important, but quantitative models that account for these properties remain to be developed. Inclusion of 3D information appears to be somewhat less important than for cell permeability and extremely challenging due to the difficulties of accurate conformational sampling in the bRo5 space. Currently, methods for modelling of solubility will have to be tailored to the set of investigated compounds. International Association of Physical Chemists 2020-07-08 /pmc/articles/PMC8915608/ /pubmed/35300306 http://dx.doi.org/10.5599/admet.834 Text en Copyright © 2020 by the authors. https://creativecommons.org/licenses/by/4.0/This article is an open-access article distributed under the terms and conditions of the Creative Commons Attribution license (http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) ).
spellingShingle Original Scientific Papers
Ermondi, Giuseppe
Poongavanam, Vasanthanathan
Vallaro, Maura
Kihlberg, Jan
Caron, Giulia
Solubility prediction in the bRo5 chemical space: where are we right now?
title Solubility prediction in the bRo5 chemical space: where are we right now?
title_full Solubility prediction in the bRo5 chemical space: where are we right now?
title_fullStr Solubility prediction in the bRo5 chemical space: where are we right now?
title_full_unstemmed Solubility prediction in the bRo5 chemical space: where are we right now?
title_short Solubility prediction in the bRo5 chemical space: where are we right now?
title_sort solubility prediction in the bro5 chemical space: where are we right now?
topic Original Scientific Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8915608/
https://www.ncbi.nlm.nih.gov/pubmed/35300306
http://dx.doi.org/10.5599/admet.834
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