First Report on Two-Fold Classification of Plasmodium Falciparum Carbonic Anhydrase Inhibitors using QSAR Modeling Approaches.

First Report on Two-Fold Classification of Plasmodium Falciparum Carbonic Anhydrase Inhibitors using QSAR Modeling Approaches.
Comb Chem High Throughput Screen. 2014 Aug 28;
Authors: Aher RB, Roy K
Abstract
Quantitative structure-activity relationship (QSAR)-based classification approach is one of the important chemometric tools in drug discovery process for categorizing the target protein inhibitors into more active and less active classes. In this background, we have presented here a novel approach of two-fold QSAR-based classification modeling for the Plasmodium falciparum carbonic anhydrase (PfCA) inhibitors using 2D-QSAR and linear discriminant analysis (LDA) methods. The logic of applying this concept is to ensure more accurate classification of compounds and to draw some concrete conclusion about structure-activity relations for further work, in absence of 3D-protein structure and lack of sufficient experimental data using the PfCA target. The 2D-QSAR modeling analysis suggested the importance of electrotopological, electronic, extended topochemical atom, spatial (Jurs) indices for modeling the inhibitory activity against PfCA. The LDA model analysis showed that spatial (Jurs), electrotopological and thermodynamic indices are the discriminating features to differentiate the inhibitors into more active and less active groups. The classification ability of both the models for training and test sets were checked by different qual...

Source: Combinatorial Chemistry and High Throughput Screening - August 28, 2014 Category: Chemistry Authors: Aher RB, Roy K Tags: Comb Chem High Throughput Screen Source Type: research