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Статья

2015 Combining 3D-QSAR and molecular docking for virtual screening of PARP inhibitors

Mendeleev Communications. 2015. Vol. 25. P. 214-215.
Prokhorov E., Bekker A., Perevoznikov A., Kumskov M. I., Svitanko I.

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).