DOI: 10.4018/IJQSPR.2018070101 International Journal of Quantitative Structure-Property Relationships Volume 3 • Issue 2 • July-December 2018 Copyright © 2018, IGI Global. Copying or distributing in print or electronic forms without written permission of IGI Global is prohibited. 1 First Report on the Validated Classifcation-Based Chemometric Modeling of Human Rhinovirus 3C Protease (HRV 3Cpro) Inhibitors Sk. Abdul Amin, Jadavpur University, Kolkata, India Nilanjan Adhikari, Jadavpur University, Kolkata, India Shovanlal Gayen, Dr. Harisingh Gour University, Sagar, India Tarun Jha, Jadavpur University, Kolkata, India ABSTRACT Human rhinoviruses (HRVs), a major cause of common cold and upper respiratory infections, may trigger severe respiratory complications like asthma and COPD. To date, no drugs are available in the market which are designed as novel HRV inhibitors despite the involvement of some pharmaceutical companies’ due to economical and clinical constraints. HRV 3C protease may be a potential target for drug design as it plays crucial role in viral RNA replication and virion assembly process. Therefore, designing novel HRV 3Cpro inhibitors is necessary and demanding in the field of antiviral drug design. In this article, statistically significant and validated classification-based QSARs of a series of HRV 3Cpro inhibitors were performed for the first time as per the authors’ knowledge. Results suggest that oxopyrrolidine and piperidinone rings are favored whereas carboxybenzyl and unsubstituted benzyl functions may be unfavorable. Moreover, this group, along with cyclic alkyl or aryl ring structures may favor HRV 3Cpro inhibition. These observations may be utilized for the design of a higher active anti-HRV agent in future. KeywoRdS Bayesian Classification Model, Bayesian Fingerprint, Classification-Based QSAR, Human Rhinovirus 3C Protease Inhibitors, Linear Discriminant Analysis INTRodUCTIoN Human rhinoviruses (HRVs), belonging to the family of picornavirus, play a significant role in causing common cold and upper respiratory infections that has a great impact on the health and economy worldwide (Simasek & Blandino, 2007; DePlama, Vliegen, DeClercg & Neyts, 2008; Jensen, Walker, Jans & Ghildyal, 2015; Kawatkar et al., 2016). Although the infection is generally mild and self-limiting, HRV infection may precipitate severe respiratory complications such as asthma exacerbations and chronic obstructive pulmonary disease (COPD) (Message et al., 2008; Denlinger et al., 2011; O’Bryne, 2011; Baxter et al., 2011). Therefore, it may be assumed that prevention and early treatment against the HRV infections may impart some beneficial effects (Gwaltney, Winther, Patrie & Hendly, 2002; Kawatkar et al., 2016). In the United States alone, an estimated cost related to the cold surpassed $40 billion during 2003 (Schuneman et al., 2014). Therefore, major challenges and interests are lying in the discovery process of anti-HRV drugs by pharmaceutical industries (Binford