In this article we present a new and more accurate model for the prediction of the solubility of proteins overexpressed in the bacterium Escherichia coli. The model uses the statistical technique of logistic regression. To build this model, 32 parameters that could potentially correlate well with solubility were used. In addition, the protein database was expanded compared to those used previou...

PURPOSE A predictive method was proposed to predict solubility of drugs in water-ethanol mixtures at various temperatures based on the Jouyban-Acree model. The model requires the experimental solubility data of the drug in mono-solvent systems. METHODS The accuracy of the proposed prediction method was evaluated using collected experimental solubility data from the literature. The proposed me...

the object of this work is solubility correlation and prediction of co2 and h2s in various aqueous alkanolamines using the electrolyte cubic square-well equation of state (ecsw eos) [haghtalab, a.,mazloumi, s. h., (2009a), fluid phase equilib.,285,96-104]. the eeos systematically is applied to describe the solubility of acid gases in various alkanolamine solutions, including mdea, mea, dea, amp...

The experimental methods for the prediction of molecular toxicity are tedious and time-consuming tasks. Thus, the computational approaches could be used to develop alternative methods for toxicity prediction. We have developed a tool for the prediction of molecular toxicity along with the aqueous solubility and permeability of any molecule/metabolite. Using a comprehensive and curated set of to...

In this paper, the solubility of NaCl in water is evaluated by using computer simulations for three different force fields. The condition of chemical equilibrium (i.e., equal chemical potential of the salt in the solid and in the solution) is obtained at room temperature and pressure to determine the solubility of the salt. We used the same methodology that was described in our previous work [E...

Identification of the usefulness of lipid-based formulations (LBFs) for delivery of poorly water-soluble drugs is at date mainly experimentally based. In this work we used a diverse drug data set, and more than 2,000 solubility measurements to develop experimental and computational tools to predict the loading capacity of LBFs. Computational models were developed to enable in silico prediction ...

The revised general solubility equation (GSE) is used along with four different methods including Huuskonen's artificial neural network (ANN) and three multiple linear regression (MLR) methods to estimate the aqueous solubility of a test set of the 21 pharmaceutically and environmentally interesting compounds. For the selected test sets, it is clear that the GSE and ANN predictions are more acc...