Saunders M R, Tute M S, Webb G A
Department of Chemistry, University of Surrey, Guildford, U.K.
J Comput Aided Mol Des. 1987 Jul;1(2):133-42. doi: 10.1007/BF01676957.
INDO molecular orbital calculations are reported for 35 selected angiotensin-converting enzyme inhibitors. QSARs are developed between pI50 data and molecular electronic indices. The QSARs obtained reflect the importance of both charge-charge interactions between inhibitor and receptor and of specific interactions between groups on the inhibitor with points around the molecule which are postulated to correspond to binding sites at the receptor.
报道了对35种选定的血管紧张素转换酶抑制剂进行的INDO分子轨道计算。在pI50数据和分子电子指数之间建立了定量构效关系（QSARs）。所获得的定量构效关系反映了抑制剂与受体之间的电荷-电荷相互作用以及抑制剂上基团与分子周围假定对应于受体结合位点的点之间特定相互作用的重要性。
