A Combined Use of Quantum Chemical Parameters Hydrophobic and Geometrical Descriptors to Establish QSARs of Allylamine Antimycotics
作者:
Peter Hecht,
Hermann Vyplel,
Peter Nussbaumer,
Heinz Berner,
期刊:
Quantitative Structure‐Activity Relationships
(WILEY Available online 1992)
卷期:
Volume 11,
issue 3
页码: 339-347
ISSN:0931-8771
年代: 1992
DOI:10.1002/qsar.2660110306
出版商: WILEY‐VCH Verlag
关键词: Allylamine antibiotics;quantum chemical parameters;conformation;hydrophobicity
数据来源: WILEY
摘要:
AbstractAntifungal activities of a series of allylamines (Figure 1) were correlated with physicochemical parameters describing structural properties, such as lipophilicity, electronic distribution and steric requirements. A large number of physicochemical descriptors were calculated on the basis of a “possible” common conformation for all compounds studied. This conformation was deduced by crystallographic and theoretical studies. By an iteratively used, stepwise, multiple regression analysis (st‐MLR), the initial set of 27 descriptrs could be reduced to a number of 8–9 with only minimal loss of information content. Hence, three highly significant regression equations were established, indcating distinct requirements for the antimycotic activity against three different families o
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