Fuzzy clustering in drug design: Application to cocaine abuse

Author

Banerjee, Adrish ; Venanzi, Carol A. ; Misra, Milind ; Dave, Rajesh N.

Author_Institution

Dept. of Mech. Eng., New Jersey Inst. of Technol., Newark, NJ, USA

Volume

1

fYear

2004

fDate

27-30 June 2004

Firstpage

308

Abstract

This paper describes a fuzzy clustering methodology for selecting representative clusters for conformational analysis. A novel feature extraction procedure based on the structural properties of the molecule is presented. A composite feature vector is developed and the practical applicability of two fuzzy relational clustering techniques, NERF c-means and FRC, is demonstrated. Several cluster validity measures are applied and are shown to provide reliable information about the validity of the partitions produced by the clustering techniques.

Keywords

drugs; feature extraction; fuzzy set theory; medical computing; molecular biophysics; pattern clustering; cocaine abuse; composite feature vector; conformational analysis; drug design; feature extraction; fuzzy relational clustering techniques; molecule structure properties; Biochemical analysis; Chemical technology; Chemistry; Drugs; Feature extraction; Geometry; Mechanical engineering; Pharmaceutical technology; Potential energy; Space exploration;

fLanguage

English

Publisher

ieee

Conference_Titel

Fuzzy Information, 2004. Processing NAFIPS '04. IEEE Annual Meeting of the

Print_ISBN

0-7803-8376-1

Type

conf

DOI

10.1109/NAFIPS.2004.1336297

Filename

1336297