Binary substructure descriptors for organic compounds

Croatica Chemica Acta

Volumn 78, Issue 2, 2005, Pages 141-149

  Varmuza, Kurt ^a   Demuth, Wilhelm ^a   Karlovits, Manfred ^a   Scsibrany, Heinz ^a  

^a VIENNA UNIVERSITY OF TECHNOLOGY   (Austria)

Author keywords

Chemical structure similarity; Software SubMat; Tanimoto index

Indexed keywords

ORGANIC COMPOUND;

CALCULATION; CHEMICAL STRUCTURE; COMPUTER PROGRAM; CONFERENCE PAPER; INFORMATION; INFRARED SPECTROSCOPY; MASS SPECTROMETRY; POLYMERIZATION;

EID: 21044446296     PISSN: 00111643     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Conference Paper

References (19)

1. R. Todeschini and V. Consonni, Handbook of Molecular Descriptors, Wiley-VCH, Weinheim, 2000.
2. A. R. Katritzky, R. Jain, A. Lomaka, R. Petrukhin, M. Karelson, A. E. Visser, and R. D. Rogers, J. Chem. Inf. Comput. Sci. 42 (2002) 225-231.
3. H. Kubinyi, QSAR: Hansch Analysis and Related Approaches, VCH, Weinheim, 1993.
4. M. Randić, J. Chem. Inf. Comput. Sci. 37 (1997) 672-687.
5. P. Willet, Similarity and Clustering in Chemical Information Systems, Research Studies Press, Letchworth, 1987.
6. K. Varmuza and H. Scsibrany, J. Chem. Inf. Comput. Sci. 40 (2000) 308-313.
7. H. Scsibrany, M. Karlovits, W. Demuth, F. Müller, and K. Varmuza, Chemom. Intell. Lab. Syst. 67 (2003) 95-108.
8. K. Varmuza, M. Karlovits, and W. Demuth, Anal. Chim. Acta 490 (2003) 313-324.
9. W. Demuth, M. Karlovits, and K. Varmuza, Anal. Chim. Acta 516 (2004) 75-85.
10. A. Kerber and R. Laue, Software Molgen (Isomer Generator Software), Institute for Mathematics II, University of Bayreuth, http://www.mathe2.uni- bayreuth.de/molgen4/, Bayreuth, 2000.
11. MDL-Information-Systems-Inc., Database Crossfire Beilstein, MDL Information Systems Inc., http://www.beilstein.com/products/xfire/, Frankfurt am Main, 1997.
12. Chemical-Concepts, Spectroscopic Database System Spec-Info, Chemical Concepts, http://www.chemicalconcepts.com/, Weinheim, 1996.
13. NIST, Mass Spectral Database 98, National Institute of Standards and Technology, http://www.nist.gov/srd/nist1a.htm, Gaithersburg, MD, 1998.
14. H. Scsibrany and K. Varmuza, Software SubMat (Generation of Binary Substructure Descriptors), Laboratory for Chemometrics, Institute of Chemical Engineering, Vienna University of Technology, http://www.lcm.tuwien.ac.at, Vienna, 2004.
15. A. Dalby, J. G. Nourse, W. D. Hounshell, A. K. I. Gushurst, D. L. Grier, B. A. Leland, and J. Laufer, J. Chem. Inf. Comput. Sci. 32 (1992) 244-255.
16. MDL-Information-Systems-Inc., CT File Format, MDL Information Systems Inc., http://www.mdli.com/downloads/public/ctfile/ctfile.jsp, San Leandro, CA, 2002.
17. H. Scsibrany and K. Varmuza, in: C. Jochum (Ed.), Software Development in Chemistry, Vol. 8, Gesellschaft Deutscher Chemiker, Frankfurt am Main, 1994, pp. 235-249.
18. G. A. Hopkinson, in: P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III, and P. R. Schreiner (Ed.), The Encyclopedia of Computational Chemistry, Vol. 4, Wiley, Chichester, 1998, pp. 2764-2771.
19. B. G. M. Vandeginste, D. L. Massart, L. C. M. Buydens, S. De Jong, and J. Smeyers-Verbeke, Handbook of Chemometrics and Qualimetrics: Part B, Elsevier, Amsterdam, 1998.