Výsledky vyhledávání - "Arthur F. Duprat"

Predicting activities without computing descriptors: graph machines for QSAR

Autor: T. Picot, Aurélie Goulon, Arthur F. Duprat, Gérard Dreyfus

Publikováno v: SAR and QSAR in Environmental Research. 18:141-153

We describe graph machines, an alternative approach to traditional machine-learning-based QSAR, which circumvents the problem of designing, computing and selecting molecular descriptors. In that approach, which is similar in spirit to recursive netwo

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::90ef0cfb4495b06057e11c357c57b332
https://doi.org/10.1080/10629360601054313

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Selective protection of spirocyclic diols. An unusual acetal opening by DIBAL-H

Autor: Barbara Gille, Véronique Bellosta, Arthur F. Duprat, Janine Cossy

Publikováno v: New Journal of Chemistry. 26:526-529

The spirocyclic diols 1 and 2, which possess two secondary hydroxyl groups, have been selectively protected as the monobenzyl ethers by a two-step procedure. Diols 1 and 2 were first transformed to their corresponding acetals 3 and 4, and the regiose

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https://doi.org/10.1039/b110778j

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QSPR Prediction of the Stability Constants of Gadolinium(III) Complexes for Magnetic Resonance Imaging

Autor: Arthur F. Duprat, Janine Cossy, Clotilde Ferroud, Gérard Dreyfus, Fabienne Dioury

Publikováno v: Journal of Chemical Information and Modeling
Journal of Chemical Information and Modeling, American Chemical Society, 2014, 54 (10), pp.2718-2731. ⟨10.1021/ci500346w⟩

Gadolinium(III) complexes constitute the largest class of compounds used as contrast agents for Magnetic Resonance Imaging (MRI). A quantitative structure-property relationship (QSPR) machine-learning based method is applied to predict the thermodyna

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d3dc5a15ed9469429c612222d40690f7
https://hal-cnam.archives-ouvertes.fr/hal-02502441

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Toward big data in QSAR/QSPR

Autor: Arthur F. Duprat, Gérard Dreyfus, J. L. Ploix, Fabienne Dioury

Publikováno v: MLSP
2014 IEEE 24th International Workshop on Machine Learning for Signal Processing (MLSP)
2014 IEEE 24th International Workshop on Machine Learning for Signal Processing (MLSP), Sep 2014, Reims, France. pp.1-6, ⟨10.1109/MLSP.2014.6958884⟩

International audience

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2eeb004d1abb3b14fafa66c57addcd64
https://doi.org/10.1109/mlsp.2014.6958884

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Biomimetic Copper(I)-CO Complexes: A Structural and Dynamic Study of a Calix[6]arene-Based Supramolecular System

Autor: Yannick Rondelez, Olivier Sénèque, Arthur F. Duprat, Marie-Noëlle Rager, Olivia Reinaud

Publikováno v: Chemistry. 6:4218-4226

Four novel calix[6]arene-based cuprous complexes are described. They present a biomimetic tris(imidazole) coordination core associated with a hydrophobic cavity that wraps the apical binding site. Each differs from the other by the methyl or ethyl su

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::4643e325e98611b45a6b79fe3be39058
https://doi.org/10.1002/1521-3765(20001117)6:22<4218::aid-chem4218>3.0.co

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Calix[6]arene-based models for mono-copper enzymes: a promising supramolecular system for oxidation catalysis

Autor: Loïc Le Clainche, Michel Giorgi, Olivier Sénèque, Morgan Campion, Yves Le Mest, Arthur F. Duprat, Sébastien Blanchard, Yannick Rondelez, Olivia Reinaud

Publikováno v: Comptes Rendus de l'Académie des Sciences - Series IIC - Chemistry. 3:811-819

A novel supramolecular system that mimics the mono-copper site of enzymes is described. It is based on a calix[6]arene presenting either three pyridine (Py) or three imidazole (Im) groups that coordinate the copper center. Whereas Cu(I) is tetrahedra

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::4a8e917ab6d6315bf36fd710de632c17
https://doi.org/10.1016/s1387-1609(00)01161-0

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Calixarene-Based Copper(I) Complexes as Models for Monocopper Sites in Enzymes

Autor: Marie-Noëlle Rager, Loïc Le Clainche, Arthur F. Duprat, Olivia Reinaud, Sébastien Blanchard, Yves Le Mest, Benoît Chansou, Jean-Pierre Tuchagues

Publikováno v: Angewandte Chemie International Edition. 37:2732-2735

A cavity that acts as a molecular funnel is formed from calix[6]arene 1 and [CuI (NCCH3 )4 ]PF6 [Eq. (a)]. An exchange of the well-protected acetonitrile ligand for other nitriles RCN is only possible with small R groups. The protection of the copper

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::da35b6e7014e304eb8735cf912b80a65
https://doi.org/10.1002/(sici)1521-3773(19981016)37:19<2732::aid-anie2732>3.0.co

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Toward a Principled Methodology for Neural Network Design and Performance Evaluation in QSAR. Application to the Prediction of LogP

Autor: Gérard Dreyfus, Arthur F. Duprat, T. Huynh

Publikováno v: Journal of Chemical Information and Computer Sciences. 38:586-594

The prediction of properties of molecules from their structure (QSAR) is basically a nonlinear regression problem. Neural networks are proven to be parsimonious universal approximators of nonlinear functions; therefore, they are excellent candidates

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::372df721f09bc121aad862c03fc33e8f
https://doi.org/10.1021/ci980042v

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A novel calix[6]arene-based mononuclear copper(I) complex that exhibits chirality at low temperature

Autor: Olivia Reinaud, Marie-Noëlle Rager, Se′bastien Blanchard, Arthur F. Duprat

Publikováno v: New Journal of Chemistry. 22:1143-1146

A calix[6]arene functionalized in alternate positions at the lower rim with three picolyl groups acts as a biomimetic N3 ligand with cuprous ion. The stable C3 symmetrical complex derived from CuCl exists as a pair of helical enantiomers. A low tempe

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::bf5ed14bf7d8cdfa7b7600fe6aa97aaa
https://doi.org/10.1039/a805754k

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Myoglobin-NO at Low pH: Free Four-Coordinated Heme in the Protein Pocket

Autor: Teddy G. Traylor, Arthur F. Duprat, Vijay S. Sharma, Douglas Magde, Guo-Zhang Wu, Massimiliano Coletta, Kevin N. Walda

Publikováno v: Biochemistry. 34:2634-2644

In either sperm whale or horse heart myoglobin, binding of NO and lowering of solution pH work together to weaken, and ultimately break, the bond between iron and the proximal histidine. This is reminiscent of the reaction observed at neutral pH in t

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4f6fa47a1b6d899e8bb9309e102c29b6
https://doi.org/10.1021/bi00008a030

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