Pixel Selection by Successive Projections Algorithm Method in Multivariate Image Analysis for a QSAR Study of Antimicrobial Activity for Cephalosporins and Design New Cephalosporins

Overview

Journal Iran J Pharm Res

Publisher Brieflands

Specialty Pharmacology

Date 2018 Dec 21

PMID 30568684

Authors

Ahmadreza Amraei

Ali Niazi

Mohammad Alimmoradi

Bahram Delfan

Affiliations

Soon will be listed here.

Abstract

Thirty-one Cephalosporin compounds were modeled using the multivariate image analysis and applied to the quantitative structure activity relationship (MIA-QSAR) approach. The acid dissociation constants (pK) of cephalosporins play a fundamental role in the mechanism of activity of cephalosporins. The antimicrobial activity of cephalosporins was related to their first pK by different models. Bidimensional molecular structures (images) were used to calculate some pixel descriptors. The selection of pixels by successive projections algorithm (SPA) was done to achieve simple MIA-QSAR models; based on a small subset of pixels. In the present study, the performance of pixel selection technique using SPA for partial least squares (PLS) model was evaluated. The obtained model showed nice prediction ability with root mean square error of prediction (RMSEP) values of 0.402, 0.315, and 0.160 for principal component regression (PCR), PLS and SPA-PLS models respectively. Among the three methods, SPA-PLS was potentially useful in predicting the pK of cephalosporins. The study showed the maximum structural efficacy is on pK in a, b and c regions.

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