naa a22 4500 51073393X CHVBK 20180411083002.0 cr unu---uuuuu 180411e20130501xx s 000 0 eng 10.1007/s12039-013-0410-1 doi (NATIONALLICENCE)springer-10.1007/s12039-013-0410-1 Diverse models for the prediction of CDK4 inhibitory activity of substituted 4-aminomethylene isoquinoline-1, 3-diones [Elektronische Daten] [MONIKA GUPTA, A MADAN] In the present study, both classification and correlation approaches have been successfully employed for development of models for the prediction of CDK4 inhibitory activity using a dataset comprising of 52 analogues of 4-aminomethylene isoquinoline-1,3-(2H,4H)-dione. Decision tree, random forest, moving average analysis (MAA), multiple linear regression (MLR), partial least square regression (PLSR) and principal component regression (PCR) were used to develop models for prediction of CDK4 inhibitory activity. The statistical significance of models was assessed through specificity, sensitivity, overall accuracy, Mathew's correlation coefficient (MCC), cross validated correlation coefficient, F test, r 2 for external test set (pred_r2), coefficient of correlation of predicted dataset (pred_ r2Se) and intercorrelation analysis. High accuracy of prediction offers proposed models a vast potential for providing lead structures for the development of potent therapeutic agents for CDK4 inhibition. Graphical Abstract Diverse classification and correlation techniques were successfully employed for the development of the models for the prediction of CDK4 inhibitory activity of substituted 4-aminomethylene isoquinoline-1, 3-diones. Indian Academy of Sciences, 2013 Decision tree nationallicence E-state contribution indices nationallicence augmented eccentric connectivity topochemical index nationallicence molecular connectivity index nationallicence connective eccentricity topochemical index nationallicence GUPTA MONIKA Faculty of Pharmaceutical Sciences, M D University, 124 001, Rohtak, India aut MADAN A. Faculty of Pharmaceutical Sciences, Pandit B D Sharma University of Health Sciences, 124 001, Rohtak, India aut Journal of Chemical Sciences Springer-Verlag 125/3(2013-05-01), 483-493 0974-3626 125:3<483 2013 125 12039 https://doi.org/10.1007/s12039-013-0410-1 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s12039-013-0410-1 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- GUPTA MONIKA Faculty of Pharmaceutical Sciences, M D University, 124 001, Rohtak, India aut NATIONALLICENCE 700 1- MADAN A. Faculty of Pharmaceutical Sciences, Pandit B D Sharma University of Health Sciences, 124 001, Rohtak, India aut NATIONALLICENCE 773 0- Journal of Chemical Sciences Springer-Verlag 125/3(2013-05-01), 483-493 0974-3626 125:3<483 2013 125 12039 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer