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

Evgenii Igorevich Prokhorov 1
Evgenii Igorevich Prokhorov
, 
Alexandra V Bekker 1
Alexandra V Bekker
, 
Alexander V Perevoznikov 1
Alexander V Perevoznikov
, 
Mikhail Kumskov 1
Mikhail Kumskov
, 
Igor Svitanko 2, 3, 4
Igor Svitanko
10.1016/j.mencom.2015.05.019
Published 2015-04-28
Communication , Volume 25, Issue 3, 214-215
5
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Prokhorov E. I. et al. Combining 3D-QSAR and molecular docking for the virtual screening of PARP inhibitors // Mendeleev Communications. 2015. Vol. 25. No. 3. pp. 214-215.
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Prokhorov E. I., Bekker A. V., Perevoznikov A. V., Kumskov M., Svitanko I. Combining 3D-QSAR and molecular docking for the virtual screening of PARP inhibitors // Mendeleev Communications. 2015. Vol. 25. No. 3. pp. 214-215.
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TY - JOUR
DO - 10.1016/j.mencom.2015.05.019
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2015.05.019
TI - Combining 3D-QSAR and molecular docking for the virtual screening of PARP inhibitors
T2 - Mendeleev Communications
AU - Prokhorov, Evgenii Igorevich
AU - Bekker, Alexandra V
AU - Perevoznikov, Alexander V
AU - Kumskov, Mikhail
AU - Svitanko, Igor
PY - 2015
DA - 2015/04/28
PB - Mendeleev Communications
SP - 214-215
IS - 3
VL - 25
ER -
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@article{2015_Prokhorov,
author = {Evgenii Igorevich Prokhorov and Alexandra V Bekker and Alexander V Perevoznikov and Mikhail Kumskov and Igor Svitanko},
title = {Combining 3D-QSAR and molecular docking for the virtual screening of PARP inhibitors},
journal = {Mendeleev Communications},
year = {2015},
volume = {25},
publisher = {Mendeleev Communications},
month = {Apr},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2015.05.019},
number = {3},
pages = {214--215},
doi = {10.1016/j.mencom.2015.05.019}
}
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Prokhorov, Evgenii Igorevich, et al. “Combining 3D-QSAR and molecular docking for the virtual screening of PARP inhibitors.” Mendeleev Communications, vol. 25, no. 3, Apr. 2015, pp. 214-215. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2015.05.019.

Abstract

3D-QSAR and molecular docking were applied to predict the inhibitory activity of 196 compounds towards poly(ADP-riboso) polymerase-1 (PARP). A 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).

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