摘要:

AbstractAntibacterial effects of sulfones and sulfonamides have been determined in cell‐free folate synthesizing enzyme extracts and in whole cell cultures of various mycobacterial strains and E. coli sensitive and resistant to sulfones. Structural dependency of the observed activities has been quantitatively explained by multiple regression and principal component analysis. Both types of analyses lead to the same conclusion concerning the importance of electronic influences of substituents. In addition the influence of lipophilicity for the transport into the cells is demonstrated by the results of the PCA‐analysis. The importance of the results for the mode of action and the mechanism of resistance is discus

ISSN:0931-8771    

DOI:10.1002/qsar.19850040302

出版商:WILEY‐VCH Verlag    

年代:1985

数据来源: WILEY

摘要:

AbstractA numerical index of molecular shape has been derived from the graph of the non‐hydrogen molecular skeleton. The index is based on the count of 2‐bond fragments in a graph relative to the maximum number possible in the isomeric star graph and the minimum number in the isomeric linear graph. In this initial study all non‐hydrogen atoms and all bonds are considered equal. The2κ index describes the molecular shape in relationship to the star and linear graph and is normalized to the number of atoms. Applications are presented for shape similarity estimation, cavity filling ability and QSAR an

ISSN:0931-8771    

DOI:10.1002/qsar.19850040303

出版商:WILEY‐VCH Verlag    

年代:1985

数据来源: WILEY

摘要:

AbstractThe method permits the calculation of the carcinogenicity index of polycyclic aromatic hydrocarbons as a function of a) the number of aromatic rings present in the molecules studied; b) the Dewar reactivity index of the two most reactive centers according to the BAY‐region and DI‐region theories; and c) the distance between these centers given as the number of carbon‐carbon bonds. An excellent correlation is found between the experimentally obtained and the theoretically calculated carcinogenic activities (correlation coefficient 0

ISSN:0931-8771    

DOI:10.1002/qsar.19850040304

出版商:WILEY‐VCH Verlag    

年代:1985

数据来源: WILEY

摘要:

AbstractCorrelation of molar refraction with the first order molecular connectivity index was found to be excellent for alkylsilanes of molecular formula SiCnH2n+4, which include tetraalkylsilanes, trialkylsilanes, dialkylsilanes, and monoalkylsilanes. The separate correlation of molar refraction with the first order molecular connectivity index for each of these four classes of alkylsilanes was also found to be excellent. Excellent correlations were also obtained using an empirically determined first order valence molecular connectivity index. It is shown that the first order molecular connectivity index gives more satisfactory predictions of molar refraction than does the empirically determined first order valence molecular connectivity index.

ISSN:0931-8771    

DOI:10.1002/qsar.19850040305

出版商:WILEY‐VCH Verlag    

年代:1985

数据来源: WILEY

ISSN:0931-8771    

DOI:10.1002/qsar.19850040306

出版商:WILEY‐VCH Verlag    

年代:1985

数据来源: WILEY

ISSN:0931-8771    

DOI:10.1002/qsar.19850040301

出版商:WILEY‐VCH Verlag    

年代:1985

数据来源: WILEY