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 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...
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

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