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Akademický článek
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Autor:
Fidele Ntie-Kang, Kiran K. Telukunta, Serge A. T. Fobofou, Victor Chukwudi Osamor, Samuel A. Egieyeh, Marilia Valli, Yannick Djoumbou-Feunang, Maria Sorokina, Conrad Stork, Neann Mathai, Paul Zierep, Ana L. Chávez-Hernández, Miquel Duran-Frigola, Smith B. Babiaka, Romuald Tematio Fouedjou, Donatus B. Eni, Simeon Akame, Augustine B. Arreyetta-Bawak, Oyere T. Ebob, Jonathan A. Metuge, Boris D. Bekono, Mustafa A. Isa, Raphael Onuku, Daniel M. Shadrack, Thommas M. Musyoka, Vaishali M. Patil, Justin J. J. van der Hooft, Vanderlan da Silva Bolzani, José L. Medina-Franco, Johannes Kirchmair, Tilmann Weber, Özlem Tastan Bishop, Marnix H. Medema, Ludger A. Wessjohann, Jutta Ludwig-Müller
Publikováno v:
Journal of Cheminformatics, Vol 13, Iss 1, Pp 1-11 (2021)
Abstract We report the major conclusions of the online open-access workshop “Computational Applications in Secondary Metabolite Discovery (CAiSMD)” that took place from 08 to 10 March 2021. Invited speakers from academia and industry and about 20
Externí odkaz:
https://doaj.org/article/dc580d833d694863bc03b9de2b1575e5
Publikováno v:
Artificial Intelligence in the Life Sciences, Vol 1, Iss , Pp 100007- (2021)
Compounds interfering with high-throughput screening (HTS) assay technologies (also known as “badly behaving compounds”, “bad actors”, “nuisance compounds” or “PAINS”) pose a major challenge to early-stage drug discovery. Many of thes
Externí odkaz:
https://doaj.org/article/3f859fc0e5cd49bbbb088c5b26d7ceff
Publikováno v:
Molecules, Vol 26, Iss 15, p 4678 (2021)
The interaction of small organic molecules such as drugs, agrochemicals, and cosmetics with cytochrome P450 enzymes (CYPs) can lead to substantial changes in the bioavailability of active substances and hence consequences with respect to pharmacologi
Externí odkaz:
https://doaj.org/article/fc4c7491d0dc445f88286e239cbc8753
Autor:
Anke Wilm, Marina Garcia de Lomana, Conrad Stork, Neann Mathai, Steffen Hirte, Ulf Norinder, Jochen Kühnl, Johannes Kirchmair
Publikováno v:
Pharmaceuticals, Vol 14, Iss 8, p 790 (2021)
In recent years, a number of machine learning models for the prediction of the skin sensitization potential of small organic molecules have been reported and become available. These models generally perform well within their applicability domains but
Externí odkaz:
https://doaj.org/article/f44cc0a25c6a4a5abfab2fabee939e30
Publikováno v:
International Journal of Molecular Sciences, Vol 22, Iss 15, p 7773 (2021)
Experimental screening of large sets of compounds against macromolecular targets is a key strategy to identify novel bioactivities. However, large-scale screening requires substantial experimental resources and is time-consuming and challenging. Ther
Externí odkaz:
https://doaj.org/article/343df1b9153c40e08c1355b9d1fce299
Autor:
Christina de Bruyn Kops, Conrad Stork, Martin Šícho, Nikolay Kochev, Daniel Svozil, Nina Jeliazkova, Johannes Kirchmair
Publikováno v:
Frontiers in Chemistry, Vol 7 (2019)
Computational prediction of xenobiotic metabolism can provide valuable information to guide the development of drugs, cosmetics, agrochemicals, and other chemical entities. We have previously developed FAME 2, an effective tool for predicting sites o
Externí odkaz:
https://doaj.org/article/0dfc2a4f0d734cfebd386059443af233
Publikováno v:
International Journal of Molecular Sciences, Vol 20, Iss 19, p 4833 (2019)
The ability to predict the skin sensitization potential of small organic molecules is of high importance to the development and safe application of cosmetics, drugs and pesticides. One of the most widely accepted methods for predicting this hazard is
Externí odkaz:
https://doaj.org/article/c845f8d109f24cab8c48ef42a59b74b4
Publikováno v:
Biomolecules, Vol 9, Iss 2, p 43 (2019)
Natural products (NPs) remain the most prolific resource for the development of small-molecule drugs. Here we report a new machine learning approach that allows the identification of natural products with high accuracy. The method also generates simi
Externí odkaz:
https://doaj.org/article/41b109b819874b7eb91fb78bb38bcdb8
Publikováno v:
Molecules
Volume 26
Issue 15
Molecules, Vol 26, Iss 4678, p 4678 (2021)
Volume 26
Issue 15
Molecules, Vol 26, Iss 4678, p 4678 (2021)
The interaction of small organic molecules such as drugs, agrochemicals, and cosmetics with cytochrome P450 enzymes (CYPs) can lead to substantial changes in the bioavailability of active substances and hence consequences with respect to pharmacologi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0b346148752badccc3382b763db790e4