Fuzzy clustering in drug design: Application to cocaine abuse
Amit Banerjee, Carol A. Venanzi, Milind Misra, Rajesh N. Davé · IEEE Annual Meeting of the Fuzzy Information, 2004. Processing NAFIPS '04. · 2004
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.