The compressed feature matrix - A novel descriptor for adaptive similarity search

Journal of Molecular Modeling

Volumn 9, Issue 1, 2003, Pages 66-75

  Abolmaali, S F Badreddin ^a   Ostermann, Claude ^b   Zell, Andreas ^a  

^a UNIVERSITY OF TÜBINGEN   (Germany)

^b ALTANA PHARMA AG   (Germany)

Author keywords

Computer chemistry features; Descriptor; Scaffold hopping; Similarity

Indexed keywords

ACCURACY; ANALYTIC METHOD; ARTICLE; CHEMICAL STRUCTURE; COMPUTER PROGRAM; CONTROLLED STUDY; GEOMETRY; INTERMETHOD COMPARISON; MATHEMATICAL COMPUTING; MOLECULAR WEIGHT; PRIORITY JOURNAL; SCREENING; STRUCTURE ANALYSIS;

ALGORITHMS; DATABASES, FACTUAL; DOPAMINE; INFORMATION STORAGE AND RETRIEVAL; MOLECULAR STRUCTURE; MONOAMINE OXIDASE INHIBITORS; REPRODUCIBILITY OF RESULTS; SEROTONIN; SOFTWARE; TECHNOLOGY, PHARMACEUTICAL;

EID: 0141906935     PISSN: 16102940     EISSN: None     Source Type: Journal    
DOI: 10.1007/S00894-002-0110-0     Document Type: Article

References (27)

1. Todeschini R, Consonni V (2000) Handbook of molecular descriptors. Wiley-VCH, Weinheim, p 311
2. Hopfinger AJ, Burke BJ (1990) Molecular shape analysis: a formalism to quantitatively establish spatial molecular similarity. In: Johnson MA, Maggiora GM (eds) Concepts and applications of molecular similarity. Wiley, New York, pp 173-209
3. Scsibrany H, Varmuza K (1992) Topological similarity of molecules based on maximum common substructures. In: Ziessow D (ed) Software Development in Chemistry, Proceedings of the 7th CIC-Workshop "Computers in Chemistry". Berlin/Gosen, Germany
4. Burden FR (1989) J Chem Inf Comput Sci 29:225-227
5. Pearlman RS, Smith KM (1998) Novel software tools for chemical diversity. In: Kubinyi H, Folkers G, Martin YC (eds) 3D QSAR in drug design, vol 2. Kluwer/ESCOM, Dordrecht, The Netherlands, pp 339-353
6. Moreau G, Broto P (1980) Nouv J Chim 4:359-360
7. Ihlenfeld WD, Gasteiger J (1994) J Comput Chem 15:793-813
8. Hurst T, Heritage TW (1997) HQSAR. A highly predictive QSAR technique based on molecular holograms. 213th ACS National Meeting, San Francisco, Calif.
9. Carhart RE, Smith DH, Venkataraghavan R (1985) J Chem Inf Comput Sci 25:64-73
10. Abolmaali SFB, Zell A (2001) Proceedings of the 15th Molecular Modeling Workshop, Darmstadt, Germany
11. http://www.pc.chemie.tu-darmstadt.de/mmws/2001/vortraege/ BadreddinAbolmaali.pdf
12. Trinajstic N (1992) Chemical graph theory. CRC, Boca Raton, Fla., p 322
13. Rarey M, Dixon JS (1998) J Comp-Aided Mol Design 12:471-490
14. PETRA, Version 2.6 (1998) Computer Chemie Centrum, Erlangen, Germany http://www2.ccc.uni-erlangen.de/software/petra/intro.phtml
15. Willett P, Barnard JM, Downs GM (1998) J Chem Inf Comput Sci 38:983-996
16. Cramer RD, Redl G, Berkoff CE (1974) J Med Chem 17:533-535
17. Fisanick W, Cross KP, Rusinko A (1992) J Chem Inf Comput Sci 32:664-674
18. Bath PA, Morris CA, Willett P (1993) J Chemomet 7:543-550
19. Turner DB, Willett P, Ferguson AM (1995) SAR QSAR Environ Res 3:101-130
20. MOE, Release 2001.01 (2001) Chemical Computing Group Inc, Montreal, Canada, http://www.chemcomp.com/fdept/prodinfo.htm
21. Voigt JH, Bienfait B, Wang S, Nicklaus MC (2001) J Chem Inf Comput Sci 41:702-712 http://cactus.nci.nih.gov/SUBSET/
22. ISIS/Base, Version 2.1.4 (1998) MDL Information Systems, Inc, San Leandro, USA, http://www.mdli.com/products/isisbase.html
23. CT file formats, http://www.mdli.com/downloads/ctfile/ctfile_subs.html
24. Dalby A, Nourse JG, Hounshell WG, Gushurst AKI, Grier DL, Leland BA, Laufer J (1992) J Chem Inf Comput Sci 32:244-255
25. http://www.tocris.com/
26. UNITY Chemical Information Software, Version 2.5. (2001) Tripos Inc, 1699 S Hanley Rd, St Louis, MO 63144
27. SYBYL 6.6, Ligand-based design manual (1999) Tripos Inc, St Louis, pp 21-36