摘要:

AbstractThe molecular connectivity3χpindex has been evaluated for its structure information content. This index has been found to relate closely to a quantitation of the number of gauche‐trans rearrangements possible in the molecule. The count of the number of three‐path fragments,3Npcarries similar information. Both indexes are shown to relate closely to density and to the Mann estimate of the average number of gauche arrangements in a molecule, Zg. The3χpand3NPindexes are superior to the Zgindex in relating to alkane density. On the basis of the quantitation of gauche‐trans folding a flexibility index, F = n/1 ‐3NPhas been empirically derived to rank alkanes according to a perception of their kinetic fl

ISSN:0931-8771    

DOI:10.1002/qsar.19830020202

出版商:WILEY‐VCH Verlag    

年代:1983

数据来源: WILEY

摘要:

AbstractSeveral extensions of 2n‐factorial series design are reported. These extensions comprise rotation of the factorial schemes as well as “axial” schemes. Thereby factorial series design becomes more flexible so that synthetic accessibility can be better accounted for. By combining 2n‐factorial schemes with axial schemes one can satisfy needs for larger numbers of samples which are required e.g. for deriving quantitative structure‐activity‐relationships or for deciding upon further examination of structural fields. The new schemes can be applied manually as well as in connection with pattern recognition

ISSN:0931-8771    

DOI:10.1002/qsar.19830020203

出版商:WILEY‐VCH Verlag    

年代:1983

数据来源: WILEY

摘要:

AbstractCorrelation analysis was applied to a series of pKavalues of 135 primary, secondary and tertiary aliphatic amines and included 57 alkyl substituted and 78 nonalkyl substituted structures.It could be established that the σIdata set in its latest version as proposed by Charton is very useful in practice, provided the small σIvalues for alkylgroups are replaced by zero throughou

ISSN:0931-8771    

DOI:10.1002/qsar.19830020204

出版商:WILEY‐VCH Verlag    

年代:1983

数据来源: WILEY

摘要:

AbstractEleven polycyclic aromatic hydrocarbons (PAH) with known carcinogenic activity have been analyzed using a partial least squares (PLS) method. The analysis result using reduced C‐13 NMR parameters of protonbearing and non‐protonbearing carbons (chemical shift mean, variance, skewness and kurtosis) against the carcinogenic activity is compared with a similar analysis using 23 theoretical and measured variables. Similar structure‐activity trends were indicated in the two analyses, showing that C‐13 NMR parameters contain useful info

ISSN:0931-8771    

DOI:10.1002/qsar.19830020205

出版商:WILEY‐VCH Verlag    

年代:1983

数据来源: WILEY

ISSN:0931-8771    

DOI:10.1002/qsar.19830020206

出版商:WILEY‐VCH Verlag    

年代:1983

数据来源: WILEY

ISSN:0931-8771    

DOI:10.1002/qsar.19830020201

出版商:WILEY‐VCH Verlag    

年代:1983

数据来源: WILEY