Noncongeneric series

The following sections summarize the pharmacophore and QSAR modeling of the cq-AR subtype affinity and selectivity through the employment of noncongeneric series of compounds. 

The availability of in vitro binding affinity data on the cloned oq-ARs allowed for the building of subtype specific QSAR models based on noncongeneric series of ligands. 

TOPS-MODE. 2. Neurotoxicity of a noncongeneric series of solvents. SAR ej QSAR Environ. Res., 12, 445-459. 

Early studies were based on 13 noncongeneric molecular series of oqA-AR antagonists [65]. The considered series included compounds 1, 3, 9-11, 14, 19 and 32 in Scheme 8.1 and compounds 43 and 45 in Scheme 8.2. Compounds 9 and 32 were considered in both the enantiomeric forms, whereas compound 45, corynanthine, was considered also in its diastereomeric form yohimbine [55]. The natural agonist, norepinephrine, was also considered, for comparative analysis [55],... 

In this noncongeneric molecular series, variations in the native oqA-adrenoceptor binding affinity values did not correspond to any significant and/or organized variation in the values of the geometric and the computed MO reactivity descriptors. 

Indeed, owing to the constant influence of polarity on the lipophilic behavior in a homologous series of small rigid solutes (Eqs. [4] and [5]), the observed relations between partition coefficients and SASA for hydrophobic compounds ° i or for congeneric series > are trivial because variations of lipophilicity in these series depend exclusively on variations in hydro-phobicity. However, even in these simple series, the use of SASA allows one to model the well-known effect of stereochemistry on lipophilicity. Other approaches have been explored to extend the use of SASA to noncongeneric... 

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