Computational approaches have been recognized as fundamental tools for facilitating drug design and development (Mandal et al., 2009; van de Waterbeemd and Gifford, 2003). Quantitative structure-activity relationship (QSAR) has been extensively employed to facilitate lead optimization (Cherkasov et al., 2014; Cramer, 2012). QSAR correlates the chemical structure of compounds with their biological activities (Nantasenamat et al., 2009, 2010; Prachayasittikul et al., 2014), which provides information about influential chemical features, crucial moieties and pharmacokinetic properties (Hansch et al., 2004; Prachayasittikul et al., 2014).