WFRF:(Jesús Naveja J.)
Sökning: WFRF:(Jesús Naveja J.) > (2018) > Chemical space, div...
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- Jesús Naveja, J.Department of Pharmacy, Universidad Nacional Autónoma de México, Mexico City, Mexico; PECEM, Universidad Nacional Autónoma de México, Mexico City, Mexico; Department of Life Science Informatics, University of Bonn, Bonn, Germany (författare)
Chemical space, diversity and activity landscape analysis of estrogen receptor binders
- Artikel/kapitelEngelska2018
Förlag, utgivningsår, omfång ...
- 2018
- Royal Society of Chemistry,2018
- printrdacarrier
Nummerbeteckningar
- LIBRIS-ID:oai:DiVA.org:oru-83042
- https://urn.kb.se/resolve?urn=urn:nbn:se:oru:diva-83042URI
- https://doi.org/10.1039/c8ra07604aDOI
- https://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-162962URI
- http://kipublications.ki.se/Default.aspx?queryparsed=id:139687526URI
Kompletterande språkuppgifter
- Språk:engelska
- Sammanfattning på:engelska
Ingår i deldatabas
- SwePubSwePub
Klassifikation
Anmärkningar
- Ytterligare forskningsfinansiärer:Consejo Nacional de Ciencia y Tecnologia (CONACyT), Grant Number: 622969DAAD programme, Grant Number: 57378443School of Chemistry of the Universidad Nacional Autonoma de Mexico (UNAM), Grant Number: PAIP 5000-9163Programa de Apoyo a Proyectos para la Innovacion y Mejoramiento de la Ensenanza (PAPIME), Grant Number: PE200118Universidad Nacional Autonoma de Mexico
- Understanding the structure-activity relationships (SAR) of endocrine-disrupting chemicals has a major importance in toxicology. Despite the fact that classifiers and predictive models have been developed for estrogens for the past 20 years, to the best of our knowledge, there are no studies of their activity landscape or the identification of activity cliffs. Herein, we report the first SAR of a public dataset of 121 chemicals with reported estrogen receptor binding affinities using activity landscape modeling. To this end, we conducted a systematic quantitative and visual analysis of the chemical space of the 121 chemicals. The global diversity of the dataset was characterized by means of Consensus Diversity Plot, a recently developed method. Adding pairwise activity difference information to the chemical space gave rise to the activity landscape of the data set uncovering a heterogeneous SAR, in particular for some structural classes. At least eight compounds were identified with high propensity to form activity cliffs. The findings of this work further expand the current knowledge of the underlying SAR of estrogenic compounds and can be the starting point to develop novel and potentially improved predictive models.
Ämnesord och genrebeteckningar
- NATURVETENSKAP Kemi hsv//swe
- NATURAL SCIENCES Chemical Sciences hsv//eng
Biuppslag (personer, institutioner, konferenser, titlar ...)
- Norinder, Ulf,1956-Stockholms universitet,Institutionen för data- och systemvetenskap,Swetox, Karolinska Institutet, Sweden(Swepub:su)unori (författare)
- Mucs, DanielUnit of Toxicology Sciences, Karolinska Institute, Södertälje, Sweden; Unit of Work Environment Toxicology, Karolinska Institute, Stockholm, Sweden (författare)
- López-López, EdgarDepartment of Pharmacy, Universidad Nacional Autónoma de México, Mexico City, Mexico; Medicinal Chemistry Laboratory, University of Veracruz, Veracruz, Mexico (författare)
- Medina-Franco, Jose L.Department of Pharmacy, Universidad Nacional Autónoma de México, Mexico City, Mexico (författare)
- Department of Pharmacy, Universidad Nacional Autónoma de México, Mexico City, Mexico; PECEM, Universidad Nacional Autónoma de México, Mexico City, Mexico; Department of Life Science Informatics, University of Bonn, Bonn, GermanyInstitutionen för data- och systemvetenskap (creator_code:org_t)
Sammanhörande titlar
- Ingår i:RSC Advances: Royal Society of Chemistry8:67, s. 38229-382372046-2069
Internetlänk
- https://doi.org/10.1039/c8ra07604aFulltext
- https://pubs.rsc.org/en/content/articlepdf/2018/ra/c8ra07604a
- https://urn.kb.se/resolve?urn=urn:nbn:se:oru:diva-83042
- https://doi.org/10.1039/c8ra07604a
- https://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-162962
- http://kipublications.ki.se/Default.aspx?queryparsed=id:139687526
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