Definition.

نویسنده

  • R S Downie
چکیده

Purpose. In this work, a novel descriptor of atoms in molecules is introduced. The Refractotopological State Index for atoms (R-state,R ), rectifies the atomic refractivity values reported by Crippen et al with the atomic refractivity values of the topological environment of each skeletal atom in the molecule. Method. The R-state (R i), for atom i is an hybrid index that is defined as the intrinsic refractivity value of the atom i (ARi) plus a perturbation term ∆ARi in the non-hydrogen depleted graph. Results. The variations of the R values in different molecules are showed. QSAR examples previously reported by other authors are given for benzimidazole inhibition of Lee strain flu virus and receptor binding affinity of β-carbolines. Conclusions. The index does not only describe the representation of the atomic dispersive forces related to the molar refractivity but also the influence of bounded and unbounded atoms as a measure of the distance-effect of the other groups in the molecule. The R-state index has proved a good performance, either alone or combined with the electro topological (E)-state index. This implies that in those cases this representation of dispersive forces between the molecule and the active site is a valid approach to the biological problem.

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عنوان ژورنال:
  • Journal of medical ethics

دوره 20 3  شماره 

صفحات  -

تاریخ انتشار 1994