Universiti Teknologi Malaysia Institutional Repository

Clustering of Chemical Compounds using Unsupervised Neural Networks Algorithms: a comparison

Zeb Shah , Jehan and Salim, Naomie (2006) Clustering of Chemical Compounds using Unsupervised Neural Networks Algorithms: a comparison. In: Postgraduate Annual Research Seminar 2006 (PARS 2006), 24 – 25 Mei 2006, FSKSM, UTM Skudai.

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Abstract

Clustering of chemical databases has tremendous significance in the process of compound selection, virtual screening and in the drug designing and discovery process as a whole. Traditionally, hierarchical methods like Ward’s and Group Average (Gave) and nonhierarchical methods like Jarvis Patrick’s and k-means are preferred methods to cluster a diverse set of compounds for a number of drug targets (using fingerprints based descriptors). In this work the applications of a number of self-organizing map (SOM) neural network algorithms to the clustering of chemical datasets are investigated. The results of the SOM neural networks, Wards and Group-Average methods are evaluated for the clustering of different biologically active chemical molecules that can be used as drug like compounds based on topological descriptors. The results show that the Wards and Group Average methods are equally good; however, the performance of Kohonen neural selforganizing maps (SOM) is also important due to its almost similar performance as the hierarchical clustering methods with the advantage of its efficiency.

Item Type:Conference or Workshop Item (Paper)
Uncontrolled Keywords:cluster analysis, chemoinformatics, Neural Gas network, Kohonen self-organizing map.
Subjects:Q Science > QA Mathematics > QA75 Electronic computers. Computer science
Divisions:Computer Science and Information System (Formerly known)
ID Code:3060
Deposited By: Suhaili Sudin
Last Modified:01 Jun 2010 03:07

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