Solubility can be the absorption limiting factor for drug candidates and is therefore a very important input parameter for oral exposure prediction of compounds with limited solubility. Biorelevant media of the fasted and fed state have been published for humans, as well as for dogs in the fasted state. In a drug discovery environment, rodents are the most common animal model to assess the oral...

MOTIVATION Obtaining soluble proteins in sufficient concentrations is a recurring limiting factor in various experimental studies. Solubility is an individual trait of proteins which, under a given set of experimental conditions, is determined by their amino acid sequence. Accurate theoretical prediction of solubility from sequence is instrumental for setting priorities on targets in large-scal...

Organic salts of diclofenac were predicted by using computed molecular descriptors and multivariate partial least squares (PLS). The molecular descriptors including binding energy and surface area of salts were calculated by the use of Hyperchem and ChemPlus QSAR programs for Windows. Other physicochemical properties such as hydrogen acceptor for oxygen atoms, hydrogen acceptor for nitrogen ato...

The biopharmaceutical classification system (BCS) is now well established and utilized for the development and biowaivers of immediate oral dosage forms. The prediction of BCS class can be carried out using multilabel classification. Unlike single label classification, multilabel classification methods predict more than one class label at the same time. This paper compares two multilabel method...

Experimental determination of solubility and ternary phase diagram of chiral compound are of tedious and time consuming tasks, and in many cases, there is not enough experimental data for different enantiomeric compositions to access the experimental ternary phase diagram. Using thermodynamic models with predictive capability, having less dependency on experimental data, affords a great advanta...

The purpose of this study was to investigate the impact of oral cyclodextrin-based formulation on both the apparent solubility and intestinal permeability of lipophilic drugs. The apparent solubility of the lipophilic drug dexamethasone was measured in the presence of various HPβCD levels. The drug's permeability was measured in the absence vs. presence of HPβCD in the rat intestinal perfusion ...

Aqueous solubility of drug compounds plays a very important role in drug research and development. In this study, we have collected 225 diverse druglike molecules with accurate aqueous solubility. Three commonly used methods, namely partial least squares (PLS), back-propagation network (BPN) and support vector regression (SVR), were employed to model quantitative structure–property relationship...

experimental determination of solubility and ternary phase diagram of chiral compound are of tedious and time consuming tasks, and in many cases, there is not enough experimental data for different enantiomeric compositions to access the experimental ternary phase diagram. using thermodynamic models with predictive capability, having less dependency on experimental data, affords a great advanta...

Prediction of solubility in SuperCritical CO2 (SC-CO2) as a function of system pressure (P) and temperature (T) aids selection of process condition for extraction processes. Several equations have being used to correlate solubility as a function of P and T, but best-fitting procedures typically demand a large set of experiments. Previously, other groups have developed semi-empirical models to p...