Methods and Their Uses in Computational Chemistry

Clustering Methods and Their Uses in Computational Chemistry 

Barnard Chemical Information Ltd., 46 Uppergate Road, Stannington, Sheffield S6 6BX, United Kingdom 

The overall process of clustering involves the following steps  

Generate appropriate descriptors for each compound in the data set. 

This chapter focuses on step 3. For step 1, descriptors may include property values, biological properties, topological indexes, and structural fragments. The performance of these descriptors and forms of representation have been analyzed by Brown and Brown and Martin. Similarity searching for step 2 has been discussed by Downs and Willett characteristics of various similarity measures have been discussed by Barnard, Downs, and Willett. For step 4, little has been published specifically about visualization and analysis of results for chemical data sets. Flowever, most publications that focus on implementing systems that utilize clustering do provide details of how the results were displayed or analyzed. 

---

Downs GM, Barnard JM. Clustering methods and their uses in computational chemistry. In Lipkowitz KB and Boyd DB, editors. Reviews in Computational Chemistry, Vol. 18. New York, VCH Publishers, 2002 l-40. 

Geoff M. Downs and John M. Barnard, Clustering Methods and Their Uses in Computational Chemistry. 

---