Human plasma protein binding (PPB) is an important pharmacokinetic property in drug design. Hologram quantitative structure-activity relationships (HQSAR) were conducted on a series of structurally diverse molecules with known PPB. The best statistical model (q = 0.72, r = 0.91) was used to predict the PPB of 62 test set compounds, and the predicted values were in good agreement with the experi...

The use of quantitative structure–activity relationships, since its advent, has becomeincreasingly helpful in understanding many aspects of biochemical interactions in drug research.This approach was utilized to explain the relationship of structure with biological activity ofantibacterial. For the development of new fungicides against, the quantitative structural–activityrelationship (QSAR) an...

Quantitative genetics (QG) analyses variation in traits of humans, other animals, or plants in ways that take account of the genealogical relatedness of the individuals whose traits are observed. This article focuses on "classical" QG where the analysis of variation does not involve data on measurable genetic or environmental entities or factors. Classical QG analysis employs models of genes wi...

in this work, the optimization calculations were carried out on quetiapine hemifumarat, 4, and its analogues, 1-5. these calculations were carried out using the b3lyp/6-31g(d) level of theory. the dft calculations clarified a boat structure for dibenzothiazepine moiety of the molecule which piperazine moiety has a chair conformation. thermal energies (e), enthalpies (h), and free energies (g) o...