Quantitative structure-property relationship (QSPR) model for predicting acidities of ketones

Quantitative structure-property relationship (QSPR) model for predicting acidities of ketones

Ketones are one of the most common functional groups, and ketone-containing compounds are essential in both the nature and the chemical sciences. As such, the acidities (pKa) of ketones provide valuable information for scientists to screen for biological activities, to determine physical properties or to study reaction mechanisms. Direct measurements of pKa of ketones are not readily available ...

Quantitative Structure Properties Relationship QSPR Models for Predicting Physicochemical Properties of some Organic Hydrocarbons

Quantitative Structure-Property Relationship (QSPR) Modeling of Drug-Loaded Polymeric Micelles via Genetic Function Approximation

Self-assembled nano-micelles of amphiphilic polymers represent a novel anticancer drug delivery system. However, their full clinical utilization remains challenging because the quantitative structure-property relationship (QSPR) between the polymer structure and the efficacy of micelles as a drug carrier is poorly understood. Here, we developed a series of QSPR models to account for the drug lo...

A Quantitative Structure-Property Relationship (QSPR) Study of Aliphatic Alcohols by the Method of Dividing the Molecular Structure into Substructure

A quantitative structure-property relationship (QSPR) analysis of aliphatic alcohols is presented. Four physicochemical properties were studied: boiling point (BP), n-octanol-water partition coefficient (lg P(OW)), water solubility (lg W) and the chromatographic retention indices (RI) on different polar stationary phases. In order to investigate the quantitative structure-property relationship ...

Quantitative structure property relationship studies for predicting plasma protein binding properties of Cephalosporins

Cephalosporins are of key clinical importance for treatment of bacterial infections. In the past decade, many cephalosporins have been synthesized and evaluated for antibacterial activity. These cephalosporins, with broad spectra of activity and high stability against various β-lactamases such as cefixime, cefteram pivoxil, and cefpodoxime proxetil, have been developed and introduced in clinica...