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Structure-Based Virtual Screening of Glycogen Synthase Kinase 3 beta Inhibitors: Analysis of Scoring Functions Applied to Large True Actives and Decoy Setsстатья
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: 18 июля 2013 г.
- Авторы: Osolodkin Dmitry I., Palyulin Vladimir A., Zefirov Nikolay S.
- Журнал: Chemical Biology and Drug Design
- Том: 78
- Номер: 3
- Год издания: 2011
- Издательство: Blackwell
- Местоположение издательства: United Kingdom
- Первая страница: 378
- Последняя страница: 390
- DOI: 10.1111/j.1747-0285.2011.01159.x
- Аннотация: Comparative assessment of nine different scoring functions (OpenEye and Tripos implementation) applied to structure-based virtual screening based on rigid docking of the pregenerated conformations library of glycogen synthase kinase 3 beta (GSK-3 beta) inhibitors has been carried out. The functions studied belong to the following types: Gaussian (Chemgauss3, Shapegauss), empirical (Chemscore, OEChemscore, Piecewise Linear Potential, Screen-score), force field-based (D_score and G_score), and potential of mean force (PMF_score). Overall enrichment of the large true inhibitors set against the set of true non-inhibitors, Directory of Useful Decoys (DUD), cyclin-dependent kinase 2 subset, and NCI Diversity Set was evaluated by means of ROC (receiver operating characteristic) method. According to this analysis, scoring function Chemscore leads to the best enrichment of the inhibitors whereas the best early enrichment of the actives may be obtained with the help of Chemgauss3 function as estimated by BEDROC (Boltzmann-enhanced discrimination of ROC) metrics.
- Добавил в систему: Зефиров Николай Серафимович