Zobrazeno 1 - 10
of 26
pro vyhledávání: '"Jeffrey Plante"'
Publikováno v:
Journal of Cheminformatics, Vol 11, Iss 1, Pp 1-13 (2019)
Abstract In this paper, we explore the impact of combining different in silico prediction approaches and data sources on the predictive performance of the resulting system. We use inhibition of the hERG ion channel target as the endpoint for this stu
Externí odkaz:
https://doaj.org/article/4898d22f8b0b40dab92106c115aeb952
Autor:
Jeffrey Plante, Stephane Werner
Publikováno v:
Journal of Cheminformatics, Vol 10, Iss 1, Pp 1-10 (2018)
Abstract The partition coefficient between octanol and water (logP) has been an important descriptor in QSAR predictions for many years and therefore the prediction of logP has been examined countless times. One of the best performing models is to pr
Externí odkaz:
https://doaj.org/article/6a5a436e8ec243b1918ea1cd8c6d721e
Publikováno v:
Molecules, Vol 26, Iss 4, p 1048 (2021)
The prediction of the aqueous pKa of carbon acids by Quantitative Structure Property Relationship or cheminformatics-based methods is a rather arduous problem. Primarily, there are insufficient high-quality experimental data points measured in homoge
Externí odkaz:
https://doaj.org/article/f511b899d1a94a69838f498397102628
Autor:
Layla Hosseini-Gerami, Jeffrey Plante, David J. Ponting, Matthew D. Segall, Tomas Chrien, Peter Hunt
Publikováno v:
Journal of Chemical Information and Modeling. 60:2989-2997
The acid dissociation constant (pKa) has an important influence on molecular properties crucial to compound development in synthesis, formulation, and optimization of absorption, distribution, metabolism, and excretion properties. We will present a m
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e0bd6a076085da300e661d9573e38318
https://doi.org/10.1021/acs.jcim.0c00105
https://doi.org/10.1021/acs.jcim.0c00105
Autor:
Catherine Rucker-Martin, Justin F. X. Ainscough, Baptiste Rode, Philippe Mateo, Florence Lefebvre, Jessica Sabourin, Hollie L. Appleby, Richard Foster, Kaveen Bedouet, Susana Gomez, Jian Shi, Alexander-Francisco Bruns, Fabrice Antigny, Jean-Pierre Benitah, Marc A. Bailey, Rajendra Gosain, Heba Shawer, Fiona Bartoli, Pascale Gerbaud, Richard S. Young, Marjolaine Debant, Jeffrey Plante, A.M. Gomez, Mark T. Kearney, Katherine Norman, David J. Beech
Publikováno v:
Circulation
Supplemental Digital Content is available in the text.
Background: Orai1 is a critical ion channel subunit, best recognized as a mediator of store-operated Ca2+ entry (SOCE) in nonexcitable cells. SOCE has recently emerged as a key contributor o
Background: Orai1 is a critical ion channel subunit, best recognized as a mediator of store-operated Ca2+ entry (SOCE) in nonexcitable cells. SOCE has recently emerged as a key contributor o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fe58c0b96e2fb37da8bd7fd0017e0c7a
http://europepmc.org/articles/PMC6970549
http://europepmc.org/articles/PMC6970549
Publikováno v:
Journal of Cheminformatics, Vol 11, Iss 1, Pp 1-13 (2019)
Journal of Cheminformatics
Journal of Cheminformatics
In this paper, we explore the impact of combining different in silico prediction approaches and data sources on the predictive performance of the resulting system. We use inhibition of the hERG ion channel target as the endpoint for this study as it
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5133950b1a593067e9b70cb1ff111b86
http://link.springer.com/article/10.1186/s13321-019-0334-y
http://link.springer.com/article/10.1186/s13321-019-0334-y
Autor:
Peter, Hunt, Layla, Hosseini-Gerami, Tomas, Chrien, Jeffrey, Plante, David J, Ponting, Matthew, Segall
Publikováno v:
Journal of chemical information and modeling. 60(6)
The acid dissociation constant (p
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::c852c04e09b115f2de30ebe44ffdc7cd
https://pubmed.ncbi.nlm.nih.gov/32357002
https://pubmed.ncbi.nlm.nih.gov/32357002
Autor:
Rachael E. Tennant, Devin O'Brien, Thomas Steger-Hartmann, Jonathan D. Vessey, Steven J. Canipa, Ann De Smedt, Rachel Hemingway, Angela White, Martyn L. Chilton, Rahul Parakhia, Sylvain Etter, Jeffrey Plante, Jedd Hillegass, Janet Gould, Alun Myden, Paul Sterchele, Donna S. Macmillan, B. Smith
Publikováno v:
Journal of Applied Toxicology. 37:985-995
Dermal contact with chemicals may lead to an inflammatory reaction known as allergic contact dermatitis. Consequently, it is important to assess new and existing chemicals for their skin sensitizing potential and to mitigate exposure accordingly. The
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2817357adcea70dfa0e1443634f86d91
https://doi.org/10.1002/jat.3448
https://doi.org/10.1002/jat.3448
Autor:
Lilia Fisk, Valerie J. Gillet, William C. Drewe, Mukesh Patel, Jonathan D. Vessey, Steven J. Canipa, Laurence Coquin, Richard Sherhod, Jeffrey Plante
Publikováno v:
Toxicology Research. 4:46-56
Emerging pattern mining techniques have been applied to datasets of Ames mutagens. The discovered patterns give rise to clusters of compounds from large and biased datasets which are used to develop new structural alerts for mutagenicity in the Derek
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cebc49df912ce02f0bcbd51dac353a29
https://doi.org/10.1039/c4tx00071d
https://doi.org/10.1039/c4tx00071d
Publikováno v:
Molecular informatics. 36(8)
The need to find an alternative to costly animal studies for developmental and reproductive toxicity testing has shifted the focus considerably to the assessment of in vitro developmental toxicology models and the exploitation of pharmacological data
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6304dad5617042a406586bfa8b40a335
https://pubmed.ncbi.nlm.nih.gov/28436609
https://pubmed.ncbi.nlm.nih.gov/28436609