Physical Sciences and Mathematics Commons^™

2d Quantitative Structure Activity Relationship Modeling Of Methylphenidate Analogues Using Algorithm And Partial Least Square Regression, Noureen Wadhwaniya

Theses

Quantitative Structure-Activity Relationship (QSAR) analysis attempts to develop a predictive model of biological activity based on molecular descriptors. 2D QSAR uses descriptors, such as topological indices, that are independent of molecular conformation. A genetic algorithm - partial least squares (GA-PLS) approach was used to identify the molecular descriptors that correlate to the biological activity (binding affinity) of a set of 80 methylphenidate analogues and to construct a predictive model. The GA code was implemented using the fitness function (1-(n-1)(1-q²)/ (n - c)), where n is the number of compounds, c is the optimal number of components, and q …