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Solubility

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Exploring a universal model for predicting blueberry soluble solids content based on hyperspectral imaging and transfer learning to address spatial heterogeneity challenge.

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
Accurate assessment of soluble solid content (SSC) in blueberries is crucial for quality evaluation. However, in real production lines, blueberries are usually in random placement and the biological heterogeneity of blueberry parts can lead to spectr...

Application of machine learning approach to estimate the solubility of some solid drugs in supercritical CO.

Scientific reports
Accurate estimation of the solubility of solid drugs (SDs) in the supercritical carbon dioxide (SC-CO) plays an essential role in the related technologies. In this study, artificial intelligence models (AIMs) by gene expression programming (GEP) and ...

Prediction of the Appropriate Temperature and Pressure for Polymer Dissolution Using Machine Learning Models.

Molecular informatics
The widespread use of polymer solutions in the chemical industry poses a significant challenge in determining optimal dissolution conditions. Traditionally, researchers have relied on experimental methods to estimate the processing parameters needed ...

Correlation of rivaroxaban solubility in mixed solvents for optimization of solubility using machine learning analysis and validation.

Scientific reports
In this study, the solubility of rivaroxaban, a poorly water-soluble drug, was investigated in mixed solvent systems to address challenges in pharmaceutical formulation and bioavailability enhancement. Solubility optimization is essential for the eff...

Determination of 5-fluorouracil anticancer drug solubility in supercritical COusing semi-empirical and machine learning models.

Scientific reports
In order to provide the facilities to design the supercritical fluid (SCF) processes for micro or nanosizing of solid solute compounds such as drugs, it is essential to obtain their solubility in green solvents like pressurized CO. This important rol...

Computational intelligence modeling and optimization of small molecule API solubility in supercritical solvent for production of drug nanoparticles.

Scientific reports
Artificial Intelligence (AI) is applied in this research for the analysis of a novel green method for production of nanomedicine. The method is based on supercritical solvent for production of drug nanoparticles in which the AI was used to estimate t...

Predicting the solubility of drugs in supercritical carbon dioxide using machine learning and atomic contribution.

European journal of pharmaceutics and biopharmaceutics : official journal of Arbeitsgemeinschaft fur Pharmazeutische Verfahrenstechnik e.V
The pharmaceutical sector is aware of supercritical CO (SC-CO) as a possible replacement for problematic organic solvents. Using a novel artificial intelligence (AI) strategy to predict drug solubility using the SC-CO system mathematically has been d...

Improved Solubility Predictions in scCO Using Thermodynamics-Informed Machine Learning Models.

Journal of chemical information and modeling
Accurate solubility prediction in supercritical carbon dioxide (scCO) is crucial for optimizing experimental design by eliminating unnecessary and costly trials at an early stage, thereby streamlining the workflow. A comprehensive solubility database...

Estimation and validation of solubility of recombinant protein in E. coli strains via various advanced machine learning models.

Scientific reports
This study presents a comprehensive approach to predicting solubility of recombinant protein in four E. coli samples by employing machine learning techniques and optimization algorithms. Various models, including AdaBoost, Decision Tree Regression (D...

Combining High-Throughput Screening and Machine Learning to Predict the Formation of Both Binary and Ternary Amorphous Solid Dispersion Formulations for Early Drug Discovery and Development.

Pharmaceutical research
OBJECTIVE: Amorphous solid dispersion (ASD) is widely utilized to enhance the solubility and bioavailability of water-insoluble drugs. However, conventional experimental approaches for ASD development are often resource-intensive and time-consuming. ...