Art

J-GLOBAL ID：202202265995985600   Reference number：22A1988998

Advanced Analytical Tools for the Estimation of Gut Permeability of Compounds of Pharmaceutical Interest

薬剤関心化合物の消化管透過性の推定のための先進分析ツール【JST・京大機械翻訳】

Author (4)： Biancolillo Alessandra (Department of Physical and Chemical Sciences, University of L’Aquila, Via Vetoio, Coppito, 67100 L’Aquila, Italy) ,  Mennitti Luca (Department of Chemistry, University of Rome “La Sapienza”, Piazzale Aldo Moro 5, 00185 Rome, Italy) ,  Foschi Martina (Department of Physical and Chemical Sciences, University of L’Aquila, Via Vetoio, Coppito, 67100 L’Aquila, Italy) ,  Marini Federico (Department of Chemistry, University of Rome “La Sapienza”, Piazzale Aldo Moro 5, 00185 Rome, Italy)
Material： Applied Sciences (Web)
Volume： 12  Issue： 3  Page： 1326  Publication year： 2022 
JST Material Number： U7135A  ISSN： 2076-3417  Document type： Article
Article type： 原著論文  Country of issue： Switzerland (CHE)  Language： ENGLISH (EN)

Abstract/Point： The present study aims at deve...

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Thesaurus term： accuracy ,  *gastrointestinal tract ,  *drug ,  feature selection ,  two dimension ,  pharmacology ,  three dimension ,  discriminant analysis ,  quantitative structure-activity relationship ,  partial least squares method ,  pH ,  controlled index term
Semi thesaurus term： 予測子 ,  予測精度 ,  分子記述子 ,  分類モデル , 【Automatic Indexing@JST】

Author keywords (7)： quantitative structure-activity relationships (QSAR) ,  parallel artificial membrane permeability assay (PAMPA) ,  partial least squares discriminant analysis (PLS-DA) ,  molecular descriptors ,  drugs ,  drug permeability ,  gastrointestinal adsorption

JST classification (1)： Structure-activity relationship of drugs  (GV01050B)

Reference (21)：

• Waring, M.J.; Arrowsmith, J.; Leach, A.R.; Leeson, P.D.; Mandrell, S.; Owen, R.M.; Pairaudeau, G.; Pennie, W.D.; Pickett, S.D.; Wang, J.; et al. An analysis of the attrition of drug candidates from four major pharmaceutical companies. Nat. Rev. Drug Discov. 2015, 14, 475-486.
• Oja, M.; Sild, S.; Maran, U. Logistic Classification Models for pH-Permeability Profile: Predicting Permeability Classes for the Biopharmaceutical Classification System. J. Chem. Inf. Model. 2019, 59, 2442-2455.
• Kansy, M.; Senner, F.; Gubernator, K. Physicochemical High Throughput Screening: Parallel Artificial Membrane Permeation Assay in the Description of Passive Absorption Processes. J. Med. Chem. 1998, 41, 1007-1010.
• Siramshetty, V.; Williams, J.; Nguyễn, Ð.T.; Neyra, J.; Southall, N.; Mathé, E.; Xu, X.; Shah, P. Validating ADME QSAR Models Using Marketed Drugs. SLAS Discov. 2021, 26, 1326-1336.
• Diukendjieva, A.; Tsakovska, I.; Alov, P.; Pencheva, T.; Pajeva, I.; Worth, A.P.; Madden, J.C.; Cronin, M.T.D. Advances in the prediction of gastrointestinal absorption: Quantitative Structure-Activity Relationship (QSAR) modelling of PAMPA permeability. Comput. Toxicol. 2019, 10, 51-59.

Terms in the title (6)： 薬剤 ,  関心 ,  消化管 ,  透過性 ,  推定 ,  分析ツール