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Quantitative Structure–Property Relationship Modeling: A Valuable Support in High-Throughput Screening Quality Controlстатья
Статья опубликована в высокорейтинговом журнале
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 9 июня 2014 г.
- Авторы: Ruggiu F., Gizzi P., Galzi J.L., Hibert M., Haiech J., Baskin I.I., Horvath D., Marcou G., Varnek A.
- Журнал: Analytical Chemistry
- Том: 86
- Номер: 5
- Год издания: 2014
- Издательство: American Chemical Society
- Местоположение издательства: United States
- Первая страница: 2510
- Последняя страница: 2520
- DOI: 10.1021/ac403544k
- Аннотация: Evaluation of important pharmacokinetic properties such as hydrophobicity by high-throughput screening (HTS) methods is a major issue in drug discovery. In this paper, we present measurements of the chromatographic hydrophobicity index (CHI) on a subset of the French chemical library Chimiothèque Nationale (CN). The data were used in quantitative structure–property relationship (QSPR) modeling in order to annotate the CN. An algorithm is proposed to detect problematic molecules with large prediction errors, called outliers. In order to find an explanation for these large discrepancies between predicted and experimental values, these compounds were reanalyzed experimentally. As the first selected outliers indeed had experimental problems, including hydrolysis or sheer absence of expected structure, we herewith propose the use of QSPR as a support tool for quality control of screening data and encourage cooperation between experimental and theoretical teams to improve results. The corrected data were used to produce a model, which is freely available on our web server at http://infochim.u-strasbg.fr/webserv/VSEngine.html.
- Добавил в систему: Баскин Игорь Иосифович