The EVA spectral descriptor

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Turner, D.B. ; Willett, P. (2000)
  • Publisher: Elsevier

The EVA descriptor is derived from fundamental IR- and Raman range molecular vibrational frequencies. EVA is sensitive to 3D structure but has an advantage over field-based 3D-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 validation that has been done with the descriptor. A recent enhancement to the technique is described which involves the localised adjustment of variance in such a way that enhanced internal and external predictivity may be obtained. Despite the statistical quality of EVA QSAR models the main draw-back to the descriptor at present is the difficulty associated with back-tracking from a PLS model to an EVA pharmacophore. Brief comment is made on the use of the EVA descriptor for diversity studies and the similarity searching of chemical structure databases.
  • References (11)
    11 references, page 1 of 2

    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.

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