publication . Article . 2000

The EVA spectral descriptor.

Turner, D.B.; Willett, P.;
Open Access
  • Published: 01 Apr 2000 Journal: European Journal of Medicinal Chemistry, volume 35, pages 367-375 (issn: 0223-5234, Copyright policy)
  • Publisher: Elsevier BV
  • Country: United Kingdom
Abstract
Abstract The EVA descriptor is derived from fundamental IR and Raman range molecular vibrational frequencies. EVA is sensitive to 3-D structure, but has an advantage over field-based 3-D QSAR methods inasmuch as it is invariant to both translation and rotation of the structures concerned and thus structural superposition is not required. The latter property and the demonstration of the effectiveness of the descriptor for QSAR means that EVA has been the subject of a great deal of interest from the modelling community. This review describes the derivation of the descriptor, details its main parameters and how to apply them, and provides an overview of the validat...
Subjects
free text keywords: Organic Chemistry, Pharmacology, Drug Discovery, General Medicine, Invariant (mathematics), Pattern recognition, Statistical quality, Chemistry, Superposition principle, Predictability, Quantitative structure–activity relationship, Artificial intelligence, business.industry, business, Pharmacophore

15 Muresan, S., Sulea, T., Ciubotariu, D., Kurunczi, L., Simon, Z., Quant. Struct.-Act. Relat., 15 (1996) 31.

19 Ferguson, A.M., Heritage, T., Pack, S.E., Phillips, L., Rogan, J., Snaith, P.J., J. Comput.- Aided Mol. Design, 11 (1997) 143.

26 Coats, E.A., In Kubinyi, H., Folkers, G., Martin, Y.C. (Eds.) 3D QSAR in Drug Design: Recent Advances. Perspectives in Drug Discovery and Design, Vols. 12/13/14. Kluwer/ESCOM, Dordrecht, The Netherlands, 1998, pp.199-213.

27 Sicsic, S., Serraz, I., Andrieux, J., Brémont, B., Mathé-Allainmat, M., Poncet, A., Shen, S., Langlois, M., J. Med. Chem., 40 (1997) 739.

33 Clark, R.D., Brusati, M., Jilek, R., Heritage, T., Cramer, R.D., Validating QSAR Descriptors for Use in Diversity Analysis. In Molecular Modeling and Prediction of Bioactivity, Gundertofte, K., Jorgensen, F.S., (Eds.) Plenum Press, NY; in press.

35 MM3(94) Manual (Version 1.0). Tripos Associates Inc., 1699, South Hanley Road, St. Louis, MO 63144, U.S.A. This contains numerous references to the MMx series of programs developed by Norman Allinger and co-workers at the University of Georgia.

37 Cruciani, G. and Clementi, S., In van de Waterbeemd, H., (Ed.) Methods and Principles in Medicinal Chemistry, Vol. 3, Advanced Computer-Assisted Techniques in Drug Discovery, VCH, Weinheim, Germany, 1995, pp. 61-88.

39 Clementi, S. and Wold, S., In van de Waterbeemd, H., (Ed.) Methods and Principles in Medicinal Chemistry, Vol. 2, Chemometric Methods in Molecular Design, VCH, Weinheim, Germany, 1993, pp. 319-338.

40 Heritage, T.J., Ferguson, A.M., Turner, D.B., Willett, P., In Kubiny, H., (Eds.) 3D QSAR in Drug Design, Volume 2, pp. 381-398.

41 Bursi, R., Dao, T., van Wijk, T., de Gooyer, M., Kellenbach, E. and Verwer, P., J. Chem. Inf. Comp. Sci., 39 (1999) 861.

42 Tuppurainen, K., SAR and QSAR in Environ. Res., 10 (1999) 39. b b s s s s s s

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