QSPR Quantitative structure

PW91 (Perdew, Wang 1991) a gradient corrected DFT method QCI (quadratic conhguration interaction) a correlated ah initio method QMC (quantum Monte Carlo) an explicitly correlated ah initio method QM/MM a technique in which orbital-based calculations and molecular mechanics calculations are combined into one calculation QSAR (quantitative structure-activity relationship) a technique for computing chemical properties, particularly as applied to biological activity QSPR (quantitative structure-property relationship) a technique for computing chemical properties... [Pg.367]

QSPR Quantitative structure-property relationship RMSE Root mean squared error... [Pg.358]

QSPR Quantitative structure-property relationships (more restricted also... [Pg.406]

These QSPR (quantitative structure-property relationship) plots display the usual approximately linear relationships similar to those of the alkyl and chlorinated aromatic hydrocarbons. [Pg.36]

QSPR quantitative structure-physical property relationship... [Pg.604]

The structure of a chemical is responsible for the presence and magnitude of its properties. The properties can be energy levels and their derivatives, as well as physicochemical, or biological, properties. To avoid discrimination between the different properties (which are the subject of detailed consideration in Chapters 3, 4, and 6) in the context of quantitative relationships between structural descriptors (i.e., topological indices [TIs]) and various properties, we will use the broader abbreviation QSPR (Quantitative Structure-Property Relationship). [Pg.74]

The class of the quantitative approaches to SRC studies includes all the well-known approaches called Quantitative Structure-Activity Relationships (QSAR), Quantitative Structure-Property Relationships (QSPR), Quantitative Structure-Reactivity Relationships (QSRR), Quantitative Shape-Activity Relationships (QShAR), the molecular shape being considered as a component of the molecular structure. Quantitative Stmc-... [Pg.419]

QSAR Quantitative structure-activity relationships (term used for ordinary molecules). QSPR Quantitative structure-property relationships (term used for polymers). [Pg.30]

So, although prodrugs can sometimes help, it makes more sense to develop soluble candidates in the first place than to count on some sort of deus ex machina to come to the rescue late in the project. Using solubility data, even if only kinetic, in prioritizing compounds and designing analogs, thus investigating QSPR quantitative structure-property relationships) in parallel with QSAR is the best way to do that (Box 8.4). [Pg.340]