caa a22 4500 469053526 CHVBK 20180323132836.0 cr unu---uuuuu 170328e19920801xx s 000 0 eng 10.1007/BF00125942 doi (NATIONALLICENCE)springer-10.1007/BF00125942 Conformational behaviour and molecular similarity of some β1-adrenergic ligands [Elektronische Daten] [Piercarlo Fantucci, Elena Mattioli, Anna Villa, Luigi Villa] Summary: The conformational behaviour of a series of aryloxypropanolamines was investigated by means of a new procedure which allows the sampling of the molecular torsional surface in a very efficient way. The combination of such a procedure with the standard molecular mechanics algorithms for the geometry optimization gives, as a result, the definition of a powerful computational scheme for the detailed analysis of the potential energy surface of complex molecules. The compounds studied show a remarkable tendency to form intramolecular hydrogen bonds, which seem to play a key role in determining the lowest energy structures. The indices of molecular similarity proposed by Carbó, computed for the most stable conformers, do not account for differences between diastereoisomers, and, as a consequence, can hardly be used to attempt a structure-activity correlation. ESCOM Science Publishers B.V, 1992 β-Adrenolytic agents nationallicence Cardioselective β-blockers nationallicence Random search of conformations nationallicence Conformational analysis nationallicence Molecular similarity nationallicence Structure matching nationallicence Fantucci Piercarlo Dipartimento di Chimica Inorganica, via Venezian 21, Milan, Italy aut Mattioli Elena Dipartimento di Chimica Inorganica, via Venezian 21, Milan, Italy aut Villa Anna Istituto di Chimica Farmaceutica, Università di Milano, viale Abruzzi 42, Milan, Italy aut Villa Luigi Istituto di Chimica Farmaceutica, Università di Milano, viale Abruzzi 42, Milan, Italy aut Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 6/4(1992-08-01), 315-330 0920-654X 6:4<315 1992 6 10822 https://doi.org/10.1007/BF00125942 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF00125942 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Fantucci Piercarlo Dipartimento di Chimica Inorganica, via Venezian 21, Milan, Italy aut NATIONALLICENCE 700 1- Mattioli Elena Dipartimento di Chimica Inorganica, via Venezian 21, Milan, Italy aut NATIONALLICENCE 700 1- Villa Anna Istituto di Chimica Farmaceutica, Università di Milano, viale Abruzzi 42, Milan, Italy aut NATIONALLICENCE 700 1- Villa Luigi Istituto di Chimica Farmaceutica, Università di Milano, viale Abruzzi 42, Milan, Italy aut NATIONALLICENCE 773 0- Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 6/4(1992-08-01), 315-330 0920-654X 6:4<315 1992 6 10822 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer