MUG '03 -- 25 - 28 Feb, 2003

Structure Clustering using Asymmetry: A Matruska Approach

Norah MacCuish, John Bradshaw and John MacCuish
Mesa Analytics & Computing, LLC, Daylight CIS


The Tversky measure is often used in similarity searching. Here, we use this same measure to explore asymmetric clustering with structure (bit string) descriptors. Groups of compounds are found with common substructures by our Russian Doll method. A form of the Russian Doll algorithm suitable for use with the Daylight Clustering Package will be discussed and the code will be "contrib"uted after Mug 2003.

Presentation slides:

Daylight Chemical Information Systems, Inc.