In silico models have prompted considerable interest and debate because of their potential value in predicting the properties of chemical substances for regulatory purposes. The European REACH legislation promotes innovation and encourages the use of alternative methods, but in practice the use of in silico models is still very limited. There are many stakeholders influencing the regulatory tra...

We recently reported a successful correlation of the normal boiling points of 298 organic compounds containing O, N, Cl, and Br with two molecular descriptors.1 In the present study the applicability of these two descriptors for the prediction of boiling points for various other classes of organic compounds was investigated further by employing a diverse data set of 612 organic compounds contai...

The vapor pressures and the aqueous solubilities of 411 compounds with a large structural diversity were investigated using a quantitative structure-property relationship (QSPR) approach. A five-descriptor equation with the squared correlation coefficient (R2) of 0.949 for vapor pressure and a six-descriptor equation with R2 of 0.879 for aqueous solubility were obtained. All descriptors were de...

.................................................................................................. 3 INTRODUCTION......................................................................................... 3 QSAR TECHNIQUES .................................................................................. 3 CALCULATION OF MOLECULAR DESCRIPTORS............................ 3 STATISTICAL GENERATION O...

Compounds with antimicrobial activity have gained much attention in research due to the outbreak of coronavirus disease 2019 (COVID-19). Quaternary ammonium salts (QASs) are an emerging group antibacterial agents that used as disinfectants. Many studies been carried out involving applications QASs antifouling for inhibition biofilm growth on medical implants and antibacterials surfaces aquatic ...

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...