Holographic QSAR of selected esters

Chemosphere

Volumn 57, Issue 11, 2004, Pages 1739-1745

  Chen, Da ^a   Yin, Chunsheng ^a   Wang, Xiaodong ^a   Wang, Liansheng ^a  

^a NANJING UNIVERSITY   (China)

Author keywords

Color coding; Fragment size; Hologram length; HQSAR; Molecular hologram

Indexed keywords

CHEMICAL ANALYSIS; HOLOGRAMS; HOLOGRAPHY; MOLECULAR STRUCTURE; OPTIMIZATION;

BIOLOGICAL ACTIVITY; COLOR CODING; HOLOGRAM LENGTH; MOLECULAR FRAGMENTS;

ESTERS;

ESTER;

ESTER; HOLOGRAPHY;

ARTICLE; COMPUTER PROGRAM; HOLOGRAPHY; QUANTITATIVE STRUCTURE ACTIVITY RELATION;

EID: 8444239401     PISSN: 00456535     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemosphere.2004.08.075     Document Type: Article

References (20)

1. G.W. Adamson, and D. Bawden A method of structureâ€" activity correlation using Wiswesser Line Notation J. Chem. Inf. Comput. Sci. 15 1975 215 220
2. S. Ash, M.A. Cline, R.W. Homer, T. Hurst, and G.B. Smith SYBYL Line Notation (SLN): a versatile language for chemical structure representation J. Chem. Inf. Comput. Sci. 37 1997 71 79
3. J.M. Barnard, and G.M. Downs Fingerprint Descriptor Package, 3.1 1995 Barnard Chemical Information Ltd. Sheffield
4. H.Y.P. Choo, J.S. Lim, Y. Kam, S.Y. Kim, and J. Lee A comparative study of quantitative structure activity relationship methods based on antitumor diarylsulfonylureas Eur. J. Med. Chem. 36 2001 829 836
5. E.A. Coats The CoMFA steroids as a benchmark dataset for development of 3D QSAR methods Perspec. Drug. Disc. Design. 12/13/14 1998 199 213
6. R.D. Cramer, G. Reld, and C.E. Berkoff Substructural analysis. A novel approach to the problem of drug design J. Med. Chem. 17 1974 533 535
7. R.D. Cramer, D.E. Patterson, and J.D. Bunce Comparative molecular field analysis (CoMFA)1. Effect of shape on binding steroids to carrier proteins J. Amer. Chem. Soc. 110 1988 5959 5967
8. P.M. Dean Molecular Similarity H. Kubunyi 3D QSAR in Drug Design: Theory, Methods and Applications 1993 ESCOM Science Publishers Leiden, The Netherlands 150 172
9. C. Hansch, and A. Leo Exploring QSAR. Fundamentals and Applications in Chemistry and Biology 1995 American Chemical Society Washington
10. A Receptors J. Med. Chem. 44 2001 1883 1891
11. W.D. Ihlenfeldt, and J. Gasteiger Hash Codes for the Identification and Classification of Molecular Structure Elements J. Comput. Chem. 15 1994 793 813
12. C.A. James, and D. Weininger Daylight Theory Manual 1995 Daylight Chemical Information Systems, Inc
13. J.S. Jaworska, R.S. Hunter, and T.W. Schultz Quantitative Structureâ€"Toxicity Relationships and Volume Fraction Analysis for Selected Esters Arch. Environ. Contam. Toxicol. 29 1995 86 93
14. Lowis, D.R., 1998. HQSAR a new, highly predictive QSAR technique. Available from: At URL 〈www.tripos.com/AppNotes/HQSAR/hqsar.html〉
15. M. Seel, D.B. Turner, and P. Willet Effect of Parameters Variations on the Effectiveness of HQSAR Analysis Quant. Struct.â€"Act. Relat. 18 1999 245 252
16. L.M. Shi, H. Fang, W.D. Tong, J. Wu, R. Perkins, R.M. Blair, W.S. Branham, S.L. Dial, C.L. Moland, and D.M. Sheehan QSAR Models Using a Large Diverse Set of Estrogens J. Chem. Inf. Comput. Sci. 41 2001 186 195
17. E.G. Smith, and P.A. Baker E.G. Smith P.A. Baker The Wiswesser Line-Formula Chemical Notation (WLN) 1975 Chemical Information Management Inc
18. W. Tong, D.R. Lowis, R. Perkins, Y. Chen, W.J. Welsh, D.W. Goddette, T.W. Hetitage, and D.M. Sheehan Evaluation of quantitative structure-activity relationship methods for large-scale prediction of chemicals binding to the estrogen descriptor J. Chem. Inf. Comput. Sci. 38 1998 669 677
19. D. Weininger SMILES: a chemical language and information system. 1. Introduction to methodology and encoding rules J. Chem. Inf. Comput. Sci. 28 1988 31 36
20. D.A. Winkler, and F.R. Burden Holographic QSAR of benzodiazepines Quant. Struct.-Act. Relat. 17 1998 224 231