| Abstract
| - Partial order theory (POT) is an attractive and operationally simple method that allows ordering of compounds,based on selected structural and/or electronic descriptors (modeled order), or based on their end points, e.g.,solubility (experimental order). If the modeled order resembles the experimental order, compounds that arenot experimentally investigated can be assigned a position in the model that eventually might lead to aprediction of an end-point value. However, in the application of POT in quantitative structure−activityrelationship modeling, only the compounds directly comparable to the noninvestigated compounds are applied.To explore the possibilities of improving the methodology, the theory is extended by application of theso-called linear extensions of the model order. The study show that partial ordering combined with linearextensions appears as a promising tool providing probability distribution curves in the range of possibleend-point values for compounds not being experimentally investigated.
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