TY - JOUR T1 - Structural Requirements of Some 2-(1-Propylpiperidin-4-yl)-1H-benzimidazole-4-carboxamide Derivatives as Poly (ADP-Ribose) Polymerase (PARP) for the Treatment of Cancer: QSAR Approach. A1 - Sharma,Mukesh C, Y1 - 2015/07/24/ PY - 2013/11/12/received PY - 2014/01/10/accepted PY - 2013/12/26/revised PY - 2015/7/25/entrez PY - 2015/7/25/pubmed PY - 2016/10/16/medline KW - (ADP-ribose) polymerase KW - Benzimidazole-4-carboxamide KW - Partial least square (PLS) KW - Quantitative structure–activity relationship (QSAR) SP - 11 EP - 22 JF - Interdisciplinary sciences, computational life sciences JO - Interdiscip Sci VL - 8 IS - 1 N2 - The present study is aimed to elucidate the structural features of substituted 2-(1-propylpiperidin-4-yl)-1H-benzimidazole-4-carboxamide required for poly (ADP-ribose) polymerase inhibition and to obtain predictive 2D QSAR models to guide the rational synthesis of novel poly (ADP-ribose) polymerase inhibitors. The statistical analysis has shown that excellent results are obtained by using partial least regression based on simulated annealing method. The best model was selected based on the highest correlation coefficient r (2) = 0.8590, and cross-validated squared correlation coefficient q (2) = 0.7875 with external predictive ability of [Formula: see text] was developed by stepwise PLS method with the descriptors like T_N_F_1, SdsCHcount, and Rotatable Bond Count. The generated models provide insight into the influence of various interactive fields on the activity and, thus, can help in designing and forecasting the inhibition activity of novel (ADP-ribose) polymerase molecules. SN - 1867-1462 UR - https://www.unboundmedicine.com/medline/citation/26205198/Structural_Requirements_of_Some_2__1_Propylpiperidin_4_yl__1H_benzimidazole_4_carboxamide_Derivatives_as_Poly__ADP_Ribose__Polymerase__PARP__for_the_Treatment_of_Cancer:_QSAR_Approach_ DB - PRIME DP - Unbound Medicine ER -