COMPOUND ANALYSIS VIA GRAPH KERNELS INCORPORATING CHIRALITY

摘要

High accuracy is paramount when predicting biochemical characteristics using Quantitative Structural-Property Relationships (QSPRs). Although existing graph-theoretic kernel methods combined with machine learning techniques are e.cient for QSPR model construction, they cannot distinguish topologically identical chiral compounds which often exhibit di.erent biological characteristics. In this paper, we propose a new method that extends the recently developed tree pattern graph kernel to accommodate stereoisomers. We show that Support Vector Regression (SVR) with a chiral graph kernel is useful for target property prediction by demonstrating its application to a set of human vitamin D receptor ligands currently under consideration for their potential anti-cancer e.ects.