ISSN:
1573-4951
Schlagwort(e):
Drug design
;
Structure-activity relationships
;
Electrostatic maps
;
Surfaces
;
XEDs
;
Molecular mechanics
;
Histamine
;
5-HT
Quelle:
Springer Online Journal Archives 1860-2000
Thema:
Chemie und Pharmazie
Notizen:
Summary The quality of molecular electrostatic maps generated by non-quantum mechanical methods has been improved using extended electron distributions. Further simplification has been achieved by distilling these maps down to their energy extrema. A new means of defining surface interaction has been added and the resulting composite map has been plotted for a limited number of low-lying conformers of a series of agonists and antagonists of the H2 and H3 receptors and 5-HT1A and 5-HT1D receptors. The results from the cross-comparison of these maps indicate their ability to distinguish the specific receptor. Interesting consequences of the method are that structural overlay is irrelevant, that several conformations may contribute to the overall binding pattern and that lesser pharmacological activities may be deduced from the results.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1007/BF00125171
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