Among the ligand design methods based on the theoretical QSAR paradigm, the simple ad hoc supermolecule approach is presented and applied to a highly non-congeneric set of a1-adrenergic receptor antagonists. The performance of the approach is satisfactory and highlights its (semi)quantitative ligand design potentiality.
The ad hoc supermolecule approach to receptor ligand design / DE BENEDETTI, Pier Giuseppe; Fanelli, Francesca; Menziani, Maria Cristina; Cocchi, Marina. - In: JOURNAL OF MOLECULAR STRUCTURE. - ISSN 0022-2860. - STAMPA. - 503:1-2(2000), pp. 1-16. [10.1016/S0166-1280(99)00359-0]
The ad hoc supermolecule approach to receptor ligand design
DE BENEDETTI, Pier Giuseppe;FANELLI, Francesca;MENZIANI, Maria Cristina;COCCHI, Marina
2000
Abstract
Among the ligand design methods based on the theoretical QSAR paradigm, the simple ad hoc supermolecule approach is presented and applied to a highly non-congeneric set of a1-adrenergic receptor antagonists. The performance of the approach is satisfactory and highlights its (semi)quantitative ligand design potentiality.
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