Qsar of Ketones Derivatives Using Genetic Function Approximation
Iosr Journals, AjalaAbduljelil, AdamuUzairu Suleiman Idris · Figshare · 2015
Quantitative electronic structural-activity relationship(QSAR) analysis of a series of Ketones and its derivatives against skin disease causing micro-organism(Candida albicans) have been conducted using Molecular weight(MW), Conolly Accessible Area(CAA), cLogp, Molar Refractivity(MR), Molar Volume(MV), Polarizability(POL)as the descriptors. The descriptors were obtained using computational chemistry method (semi-empirical PM3). Ketones and its derivatives activities, were taken as the activities of the molecules against skin disease causing micro-organism(Candida albicans) and are presented as the values of ln(1/IC50), where IC50 is an effective concentration inhibiting 50% of the parasite growth. Genetic Function Approximation method was used to generate models that correlate molecular properties of Ketones and its derivatives against skin disease causing micro-organism(Candida albicans) . The best QSAR model generated i.e model-1 has good