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Titolo:
The use of self-organising neural networks in dye design
Autore:
Greaves, AJ; Gasteiger, J;
Indirizzi:
Univ Leeds, Dept Colour Chem, Leeds LS2 9JT, W Yorkshire, England Univ Leeds Leeds W Yorkshire England LS2 9JT S2 9JT, W Yorkshire, England Univ Erlangen Nurnberg, Comp Chem Ctr, Erlangen, Germany Univ Erlangen Nurnberg Erlangen Germany omp Chem Ctr, Erlangen, Germany
Titolo Testata:
DYES AND PIGMENTS
fascicolo: 1, volume: 49, anno: 2001,
pagine: 51 - 63
SICI:
0143-7208(200104)49:1<51:TUOSNN>2.0.ZU;2-0
Fonte:
ISI
Lingua:
ENG
Soggetto:
AFFINITY BINDING RELATIONSHIPS; CELLULOSE FIBER; LIPOPHILICITY;
Keywords:
dye; substantivity; neural network; dye design; prediction; QSAR;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Engineering, Computing & Technology
Citazioni:
20
Recensione:
Indirizzi per estratti:
Indirizzo: Greaves, AJ Univ Leeds, Dept Colour Chem, Leeds LS2 9JT, W Yorkshire, England Univ Leeds Leeds W Yorkshire England LS2 9JT rkshire, England
Citazione:
A.J. Greaves e J. Gasteiger, "The use of self-organising neural networks in dye design", DYE PIGMENT, 49(1), 2001, pp. 51-63

Abstract

The mapping of molecular surfaces is of particular interest to dye chemists for numerous reasons. none more so than the prediction of dye-substrate binding. Self-organising neural networks have been used to map the hydrogen bonding, electrostatic and hydrophobic 3D molecular surface potentials of aseries of dyes. The results indicate that the hydrogen bonding potential, the molecular electrostatic potential and their combination are useful in classifying the dyes and that the hydrogen bonding potential is a useful molecular descriptor of substantivity. (C) 2001 Elsevier Science Ltd. All rights reserved.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 05/04/20 alle ore 06:47:46