Interactive Data Mining for Molecular Graphs

Author:

Yılmaz Burcu12,Göktürk Mehmet1

Affiliation:

1. Department of Computer Engineering, Gebze Institute of Technology, 101 41400 Kocaeli, Turkey

2. Department of Computer Engineering, Istanbul Kültür University, 34191 İstanbul, Turkey

Abstract

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) that account for the activity of these molecules. Once they are discovered, these fragments are used to understand the 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 activity with respect to a specific disease. Our approach visualizes molecular data in a form that can be interpreted by a human expert. Using a pipelining structure, it enables experts to contribute to the solution with their expertise at different levels. In order to derive desired fragments, it combines histogram-based filtering and clustering methods in a novel way. This combination enables a flexible determination of frequent fragments that repeat in molecules exactly or with some variations.

Publisher

Hindawi Limited

Subject

Computer Science Applications,Instrumentation,Chemical Engineering (miscellaneous),Analytical Chemistry

Cited by 2 articles. 订阅此论文施引文献 订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献

1. Data Mining of the Human Being;Human Bond Communication;2017-03-03

2. The Use of Topological Indices in QSAR and QSPR Modeling;Challenges and Advances in Computational Chemistry and Physics;2017

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