Abstract
The k nearest neighbor-molecular field analysis (kNN-MFA) is used to study the correlation between the molecular properties and biological activities of the recently reported 2,5-disubstituted imidazo[4,5-c]pyridines as anti-HCV agents. The most predictive kNN-MFA model derived from the superposition of docked conformations, has good cross-validated q 2 (0.96) and satisfied predictive ability \( r_{\text{pred}}^{2} \) (0.88). It could rationalize the HCV inhibitory activity profile of many compounds used in the present study as well as the important structural features responsible for activity. Furthermore, the effects of various structural modifications on biological activity are investigated, and biological activities of novel structures are estimated using the developed 3D QSAR model.
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Support in the form of resources from Bharat Institute of Technology and Meerut Institute of Engineering & Technology, Meerut UP (India) is gratefully acknowledged.
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Gupta, S.P., Samanta, S., Masand, N. et al. k nearest neighbor-molecular field analysis on human HCV NS5B polymerase inhibitors: 2,5-disubstituted imidazo[4,5-c]pyridines. Med Chem Res 22, 330–339 (2013). https://doi.org/10.1007/s00044-012-0033-y
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DOI: https://doi.org/10.1007/s00044-012-0033-y