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...

Topological indices are the real number of a molecular structure obtained via molecular graph G. Topological indices are used for QSPR, QSAR and structural design in chemistry, nanotechnology, and pharmacology. Moreover, physicochemical properties such as the boiling point, the enthalpy of vaporization, and stability can be estimated by QSAR/QSPR models. In this study, the QSPR (Quantitative St...

Aqueous solubility of a drug/drug candidate is essential data in drug discovery, and an in silico method for predicting the aqueous solubility of drug candidates provides a valuable tool to speed up the process of drug discovery and development. This paper describes a simple quantitative structure property relationship (QSPR) model for predicting the aqueous solubility of drugs which is validat...