Accurate in silico models for predicting aqueous solubility are needed in drug design and discovery and many other areas of chemical research. We present a statistical modeling of aqueous solubility based on measured data, using a Gaussian Process nonlinear regression model (GPsol). We compare our results with those of 14 scientific studies and 6 commercial tools. This shows that the developed ...

Among all newly discovered chemical entities about 40% drugs are lipophillic and fail to reach market due to their poor water solubility. Drug with poor water solubility cause slow dissolution rates, generally show erratic and incomplete absorption leading to low bioavailability when administered orally. Aqueous solubility of any therapeutically active substance is a key property, as it governs...

The aggregation and solubility of asphaltenes are studied by classical molecular dynamics simulations. Average three-dimensional atomistic models are built on the basis of experimental data for the asphaltenes from a series of crude oil samples. The simulation of two such asphaltene models in four different solvents puts into evidence the formation of oligomeric clusters and gives clues to the ...

Physicochemical properties of surimi and kamaboko obtained of solubility in acid, alkaline and conventional methods were compared. The results indicated that the highest protein recovery was related to solubility in acid, alkaline and conventional methods, respectively. The highest removal of lipid and myoglobin was observed by solubility in alkali. Excretion of total pigment and sulfhydryl gro...

The effects of F, B203 and P205 on the H 2 0 solubility in a haplogranite liquid (36wt .% SiO2, 39 wt. % NaA1Si3Os, 25 wt. % KAISi3Os) have been determined at 0.5, 1, 2, and 3 kb and 800, 850, and 900 ~ The H20 solubility increases with increasing F and B content of the melt. The H 2 0 solubility increase is more important at high pressure (2 and 3 kb) than at low pressure (0.5 kb). At 2 kb and...

using the evaporating method, the solubility of potassium nitrate was determined in various mixtures containing water and ethanol at 25°c. the results show that the solubility of kno3 decreases with increasing the mass percent of ethanol in the mixtures. this trend is along with decreasing the dielectric constant of water+ethanol mixtures. moreover, it can be concluded that the totqal solubilit...