Qu-SAR Case Studies on Chemical Orthogonal Space

The following QSAR case studies have multi-fold characteristics  

Quite often, despite the tendency to submit a large class of descriptors to a QSAR analysis, this is not the best strategy (Klopman et al., 1995), at least in ecotoxicology, and whenever a specific mode of action or the elucidation of the causal mechanistically scheme is envisaged the present discussion follows (Putz Lacrama, 2007). 

More focused studies in ecotoxicology, and especially regarding T. pyriformis, have found that hydrophobicity (LogP) and electrophilic 

It is worth mentioning that the number of compounds is in relevant ratio with the number of descriptors used, according with the so-called Topliss-Costello rule (i.e., N/M 5), and that both chemical variability and congenericity are fulfilled since most of them reflect the phenolic toxicity. 

The standard QSAR analysis of data of Table 3.11 for all possible models of actions reveals the multivariate equations displayed in Table 3.12, together with their associate statistics (see Sections 2.2 and 2.4.3) 

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