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

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

Journal

Mendeleev Communications
ISSN: 1364-551X , E-ISSN: 0959-9436

Output data

Year: 2015, Volume: 25, Number: 3, Pages: 214-215 Pages count : 2 DOI: 10.1016/j.mencom.2015.05.019

Authors

Prokhorov Eugeny I. ¹ , Bekker Aleksandra V. ¹ , Perevoznikov Alexander V. ¹ , Kumskov Mikhail I. ¹ , Svitanko Igor V. ^2,3,4

Affiliations

1	Department of Mechanics and Mathematics, M. V. Lomonosov Moscow State University, 119991 Moscow, Russian Federation
2	Department of Chemistry, M. V. Lomonosov Moscow State University, 119991 Moscow, Russian Federation
3	N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 119991 Moscow, Russian Federation
4	Higher Chemical College, Russian Academy of Sciences, 125047 Moscow, Russian Federation

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).

Prokhorov E.I. , Bekker A.V. , Perevoznikov A.V. , Kumskov M.I. , Svitanko I.V.
Combining 3D-QSAR and molecular docking for the virtual screening of PARP inhibitors
Mendeleev Communications. 2015. V.25. N3. P.214-215. DOI: 10.1016/j.mencom.2015.05.019 WOS Scopus OpenAlex

Web of science:	WOS:000357142000019
Scopus:	2-s2.0-84930941876
OpenAlex:	W1594282555

DB	Citing
OpenAlex	5
Scopus	5
Web of science	5