Original scientific paper

Binary Substructure Descriptors for Organic Compounds

Kurt Varmuza
Wilhelm Demuth
Manfred Karlovits
Heinz Scsibrany

Abstract

Organic chemical structures are represented by binary vectors that contain information about presence or absence of 1365 substructures. The guiding ideas for selecting this set of substructures
are described and examples are given. Software SubMat has been developed for a fast and flexible computation of binary substructure descriptors from molecular structures. Examples from structure similarity searches demonstrate the performance of representing organic chemical structures by the described set of substructures.

Keywords

chemical structure similarity; Tanimoto index; software SubMat

Hrčak ID:

4

URI

https://hrcak.srce.hr/4

Publication date:

15.6.2005.

Article data in other languages: croatian

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