Pyrazines et Perception Olfactive (Paperback)
Language: French
Published by Eliva Press, 2025
- Softcover
- New
Seller: CitiRetail, Stevenage, United KingdomCitiRetail
AbeBooks seller since June 29, 2022
Condition: New
£ 53.99
Quantity: 1 available
Add to basketItem description from seller
Paperback. Dans cette etude, une approche integree combinant des methodes 2D-QSPR, 3D-QSPR, Monte Carlo et apprentissage automatique a ete deployee pour modeliser la relation structure-odeur de 78 composes odorants derives de la 1,4-pyrazine, dans le but de guider rationnellement la conception de nouveaux aromes a usage alimentaire. Les modeles 2D-QSPR, en particulier HQSPR/BC, ont presente une excellente qualite d'ajustement avec un Q2_LOO = 0,832 et un R2 = 0,916. Du cote des modeles 3D-QSPR, CoMSIA/SEH a fourni des performances robustes (Q2 = 0,624; R2_CV = 0,590; R2_nonCV = 0,932; R2_bootstrap = 0,963), tandis que le modele Topomer CoMFA/SE a obtenu R2_training = 0,899 et R2_test = 0,916, demontrant sa bonne capacite de generalisation. En parallele, la methode Monte Carlo, appliquee a des descripteurs SMILES optimises, a permis de generer un modele TF2 fiable, avec R2_entrainement = 0,957 et R2_test = 0,834, evalue a l'aide des indices d'idealite et de contradiction de la correlation. Par ailleurs, plusieurs algorithmes de machine learning ont ete testes, et les meilleurs resultats ont ete obtenus avec les modeles Extra Trees (ET), Random Forest (RF) et Bagging (Bag), qui ont demontre une excellente capacite predictive sur les donnees de test, avec respectivement R2 = 0,814, 0,802 et 0,784, accompagnes de faibles erreurs RMSE de 0,816, 0,841 et 0,878. Ces modeles ont surpasse d'autres approches comme XGBoost, LightGBM ou Decision Tree, souvent sujets a un surapprentissage ou a une dispersion elevee en test. L'ensemble de ces modeles a permis la conception rationnelle de 36 nouvelles molecules odorantes, dont les niveaux d'activite ont ete predits. Ces composes ont ensuite ete evalues par docking moleculaire vis-a-vis de la Porcine Odorant Binding Protein (pOBP), utilisant la 2-isobutyl-3-methoxypyrazine comme ligand de reference, suivis d'analyses ADME/Tox pour estimer leur profil pharmacocinetique et de simulations de dynamique moleculaire pour verifier la stabilite des complexes ligand-recepteur. Ces resultats fournissent une base solide et innovante pour la decouverte de nouvelles entites odorantes a valeur ajoutee, combinant selectivite, stabilite et proprietes. This item is printed on demand. Shipping may be from our UK warehouse or from our Australian or US warehouses, depending on stock availability.…
Seller Inventory # 9789999328432
- Title
- Pyrazines et Perception Olfactive (Paperback)
- Author
- Mohamed Ouabane
- Publisher
- Eliva Press
- Publication year
- 2025
- Condition
- new
- Binding
- Paperback
- Language
- French
- ISBN 10
- 9999328431
- ISBN 13
- 9789999328432
"Synopsis" may belong to another edition of this title.
CitiRetail
Stevenage, United Kingdom
AbeBooks seller since June 29, 2022
Shipping rates from United Kingdom to U.S.A.
| Item | 7 to 14 business days | 7 to 60 business days |
|---|---|---|
| First item | £ 37.00 | £ 37.00 |
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