Kurt Varmuza [email] [web]

Laboratory for ChemoMetrics [web]

c/o Vienna University of Technology (Austria)

 [SubMat applications]   [SubMat start page]           2021-09-06

 

Selected Papers using the software SubMat

 

Matthias Dehmer, Kurt Varmuza:

Applied Mathematics and Computation, 259, 242–250 (2015)

A comparative analysis of the Tanimoto index and graph edit distance for measuring the topological similarity of trees. Abstract.

 

Varmuza K., Demuth W., Karlovits M., Scsibrany H.:

Croat. Chem. Acta, 78, 141-149 (2005).

Binary substructure descriptors for organic compounds. Abstract.

 

Demuth W., Karlovits M., Varmuza K.:

Anal. Chim. Acta, 516, 75-85 (2004).

Spectral similarity versus structural similarity: mass spectrometry. Abstract.

 

Varmuza K., Karlovits M., Demuth W.:

Anal. Chim. Acta, 490, 313-324 (2003).

Spectral similarity versus structural similarity: infrared spectroscopy.

Abstract.

 

Scsibrany H., Karlovits M., Demuth W., Müller F., Varmuza K.:

Chemom. Intell. Lab. Syst., 67, 95-108 (2003).

Clustering and similarity of chemical structures represented by binary substructure descriptors. Abstract.

 

Varmuza K., Kochev N. T., Penchev P.:

Anal. Sci., 17 [suppl.], i659-i662 (2001).

Evaluation of hitlists from IR library searches by the concept of maximum common substructures.

 

Varmuza K., Scsibrany H.:

J. Chem. Inf. Comput. Sci., 40, 308-313 (2000).

Substructure isomorphism matrix. Abstract.

 

Varmuza K., Penchev P. N., Scsibrany H.:

Vib. Spectrosc., 19, 407-412 (1999).

Large and frequently occurring substructures in organic compounds obtained by library search of infrared spectra.

 

Varmuza K., Penchev P., Scsibrany H.:

J. Chem. Inf. Comput. Sci., 38, 420-427 (1998).

Maximum common substructures of organic compounds exhibiting similar infrared spectra.

 

Scsibrany H., Varmuza K.:

In Software Development in Chemistry 8, (Workshop "Computer in Chemistry", Seeheim-Jugenheim/Darmstadt, 1993); Jochum C., Ed.; Gesellschaft Deutscher Chemiker: Frankfurt am Main, p. 235-249 (1994).

ToSiM: PC-software for the investigation of topological similarities in molecules.

 

Scsibrany H., Varmuza K.:

Fresenius J. Anal. Chem., 344, 220-222 (1992).

Common substructures in groups of compounds exhibiting similar mass spectra.