Combining 3D-QSAR and molecular docking for virtual screening of PARP inhibitorsстатья
Информация о цитировании статьи получена из
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Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 19 сентября 2015 г.
Аннотация:3D-QSAR and molecular docking were applied to predict inhibitory activity of 196 compounds towards poly-(ADP-riboso)-polymerase-1 (PARP). Proportion of experimentally active ligands was higher among compounds with good rankings from both methods (57%) compared to compounds scored as inactive by at least one method (40% for docking-active, QSAR-inactive compounds).