Interactive Data Mining for Molecular Graphs

[摘要] Designing new medical drugs for a specific disease requires extensive analysis of many molecules that have an activity for the disease. The main goal of these extensive analyses is to discover substructures (fragments) thataccount for the activity of these molecules. Once they are discovered, these fragments are used to understandthe structure of new drugs and design new medicines for the disease. In this paper, we propose an interactive approach for visual molecule mining to discover fragments of molecules that are responsible for the desired activitywith respect to a specific disease. Our approach visualizes molecular data in a form that can be interpretedby a human expert. Using a pipelining structure, it enables experts to contribute to the solution with their expertiseat different levels. In order to derive desired fragments, it combines histogram-based filtering and clusteringmethods in a novel way. This combination enables a flexible determination of frequent fragments that repeat inmolecules exactly or with some variations.

[学科分类] 分析化学