Visualization of chemical space using Kernel based principal component research

Abstract

Principal Component analysis (PCA) is one of the important and popular multivariate statistical methods applied over various data modeling applications. Traditional PCA handles linear variance in molecular descriptors or features. Handling complicated data by standard PCA will not be very helpful. This drawback can be handled by introducing kernel matrix over PCA. Kernel Principal Component Analysis (KPCA) is an extension of conventional PCA which handles non-linear hidden patterns exists in variables. It results in computational efficiency for data analysis and data visualization. In this paper, KPCA has been applied over dug-likeness dataset for visualization of non-linear relations exists in variables.