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Improved Alignment by Weighted Field Fit in CoMFA of Histamine H_2 Receptor Agonistic Imidazolylpropylguanidines

Dove, Stefan ; Buschauer, Armin


More realistic description of ligand-receptor interactions in CoMFA results from alignments considering surface and field properties instead of only molecular frameworks. The field fit algorithm implemented in SYBYL (Tripos Ass.) as part of the energy minimizer provides the possibility to assign individual weights to grid points. A new weighting function derives the significance of grid points ...


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