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Interactive Data Mining for Molecular Graphs
Joint Authors
Source
Journal of Analytical Methods in Chemistry
Issue
Vol. 2009, Issue 2009 (31 Dec. 2009), pp.1-12, 12 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2009-11-22
Country of Publication
Egypt
No. of Pages
12
Main Subjects
Abstract EN
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.
American Psychological Association (APA)
Yılmaz, Burcu& Göktürk, Mehmet. 2009. Interactive Data Mining for Molecular Graphs. Journal of Analytical Methods in Chemistry،Vol. 2009, no. 2009, pp.1-12.
https://search.emarefa.net/detail/BIM-988559
Modern Language Association (MLA)
Yılmaz, Burcu& Göktürk, Mehmet. Interactive Data Mining for Molecular Graphs. Journal of Analytical Methods in Chemistry No. 2009 (2009), pp.1-12.
https://search.emarefa.net/detail/BIM-988559
American Medical Association (AMA)
Yılmaz, Burcu& Göktürk, Mehmet. Interactive Data Mining for Molecular Graphs. Journal of Analytical Methods in Chemistry. 2009. Vol. 2009, no. 2009, pp.1-12.
https://search.emarefa.net/detail/BIM-988559
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-988559