Zobrazeno 1 - 9 of 9 pro vyhledávání: '"Cédric Gaudin"'
1
ISIDA - Platform for Virtual Screening Based on Fragment and Pharmacophoric Descriptors
Autor: Gilles Marcou, Cédric Gaudin, Igor V. Tetko, Alexandre Varnek, Dragos Horvath, Vitaly P. Solov'ev, Olga Klimchuk, Frank Hoonakker, Denis Fourches, Philippe Vayer
Publikováno v: Current Computer Aided-Drug Design
Current Computer Aided-Drug Design, Bentham Science Publishers, 2008, 4 (3), pp.191-198. ⟨10.2174/157340908785747465⟩
In this paper we illustrate the application of the ISIDA (In SIlico design and Data Analysis) software to perform virtual screening of large databases of compounds and reactions and to assess some ADME/Tox properties. ISIDA represents an ensemble of
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dba10858b336bfdd2f182eec077431c6
https://doi.org/10.2174/157340908785747465
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2
Driving force for the hydration of the swelling clays: Case of montmorillonites saturated with alkaline-earth cations
Autor: Cédric Gaudin, Fabrice Salles, Jean-Marc Douillard, Olivier Bildstein, Jerzy Zajac, Benedicte Prelot, Henri Van Damme
Publikováno v: Journal of Colloid and Interface Science
Journal of Colloid and Interface Science, 2013, 395, pp.269-276. ⟨10.1016/j.jcis.2012.12.050⟩
Journal of Colloid and Interface Science, Elsevier, 2013, 395, pp.269-276. ⟨10.1016/j.jcis.2012.12.050⟩
International audience; Important structural modifications occur in swelling clays upon water adsorption. The multi-scale evolution of the swelling clay structure is usually evidenced by various experimental techniques. However, the driving force beh
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2ce7c2a068fd2ba3fbae205c895571e2
https://hal.science/hal-00799972
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3
QSAR Modelling of CYP3A4 Inhibition as a Screening Tool in the Context of DrugDrug Interaction Studies
Autor: Céline Junges, Alban Arrault, Marc Bertrand, Dragos Horvath, Véronique Hamon, Julie Desrivot, Philippe Vayer, Cédric Gaudin
Publikováno v: Molecular informatics. 31(9)
Drugdrug interaction potential (DDI), especially cytochrome P450 (CYP) 3A4 inhibition potential, is one of the most important parameters to be optimized before preclinical and clinical pharmaceutical development as regard to the number of marketed
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f3d4520dcd62f6119859df1710236a45
https://pubmed.ncbi.nlm.nih.gov/27477817
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4
A Quantitative Structure Activity Relationship approach to probe the influence of the functionalization on the drug encapsulation of porous metalorganic frameworks
Autor: Gwénaël Chevé, Aziz Yasri, Patricia Horcajada, Christian Serre, Cédric Gaudin, Olivier Loget, Emilie Ivanoff, Denise Cunha, Guillaume Maurin
Publikováno v: Microporous and Mesoporous Materials
Microporous and Mesoporous Materials, Elsevier, 2012, 157, pp.124. ⟨10.1016/j.micromeso.2011.06.011⟩
International audience; A series of ten MIL-88B(Fe) iron(III) dicarboxylate MOFs wherein the organic linker is functionalized by a large variety of polar and apolar functional groups (-H, -Br, -F, -CF3, -CH3, -NH2, -NO2, -OH) was investigated as a po
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3dd2b09e96dde52abecf80bf29370373
https://hal.archives-ouvertes.fr/hal-00607924
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5
Inductive transfer of knowledge: application of multi-task learning and feature net approaches to model tissue-air partition coefficients
Autor: Gilles Marcou, Igor V. Tetko, Alexandre Varnek, Igor I. Baskin, Anil Kumar Pandey, Cédric Gaudin
Publikováno v: Journal of Chemical Information and Modeling
Journal of Chemical Information and Modeling, American Chemical Society, 2009, 49 (1), pp.133-144. ⟨10.1021/ci8002914⟩
Two inductive knowledge transfer approaches - multitask learning (MTL) and Feature Net (FN) - have been used to build predictive neural networks (ASNN) and PLS models for 11 types of tissue-air partition coefficients (TAPC). Unlike conventional singl
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a98b1a195de38b071d5db087c14dae15
https://pubmed.ncbi.nlm.nih.gov/19125628
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6
Stochastic versus Stepwise Strategies for Quantitative Structure−Activity Relationship GenerationHow Much Effort May the Mining for Successful QSAR Models Take?
Autor: Alexandre Varnek, Dragos Horvath, Vitaly P. Solov'ev, Fanny Bonachéra, Cédric Gaudin
Publikováno v: Journal of Chemical Information and Modeling
Journal of Chemical Information and Modeling, American Chemical Society, 2007, 47 (3), pp.927-939. ⟨10.1021/ci600476r⟩
Descriptor selection in QSAR typically relies on a set of upfront working hypotheses in order to boil down the initial descriptor set to a tractable size. Stepwise regression, computationally cheap and therefore widely used in spite of its potential
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::58509c08a4f61a717126a6c4e3888882
https://hal.archives-ouvertes.fr/hal-03151704
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7
Rationalization of the entrapping of bioactive molecules into a series of functionalized porous zirconium terephthalate MOFs
Autor: Isabelle Colinet, Cédric Gaudin, Patricia Horcajada, Christian Serre, Guillaume Maurin, Denise Cunha
Publikováno v: Journal of Materials Chemistry
Journal of Materials Chemistry, 2013, 1, pp.1101. ⟨10.1039/c2tb00366j⟩
Journal of Materials Chemistry, Royal Society of Chemistry, 2013, 1, pp.1101. ⟨10.1039/c2tb00366j⟩
The encapsulation of two different bioactive molecules, the cosmetic caffeine and the analgesic and anti-inflammatory ibuprofen, has been evaluated by combining impregnation and advanced characterization experimental tools in a series of microporous
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c55188de72d9260225fe2b87e2115e1b
https://doi.org/10.1039/c2tb00366j
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