Carbon capture and storage (CCS) is a crucial technology for reducing industrial CO emissions and mitigating climate change. However, its large-scale deployment faces significant financial challenges, with CO capture and compression accounting for th...
Journal of chemical information and modeling
Jun 13, 2025
Protein solubility plays a critical role in determining its biological function, such as enabling proper protein delivery and ensuring that proteins remain soluble during cellular processes or therapeutic applications. Accurate prediction of protein ...
Journal of chemical information and modeling
Jun 5, 2025
Determining accurate drug dissolution processes in the gastrointestinal tract is critical in drug discovery as dissolution profiles provide essential information for estimating the bioavailability of orally administered drugs. While various methods h...
For analysis of crystallization, the solubility of drug in solvents should be correlated to input parameters. In this investigation, the solubility of salicylic acid as drug model in a variety of solvents is predicted through the utilization of multi...
This study develops and evaluates advanced hybrid machine learning models-ADA-ARD (AdaBoost on ARD Regression), ADA-BRR (AdaBoost on Bayesian Ridge Regression), and ADA-GPR (AdaBoost on Gaussian Process Regression)-optimized via the Black Widow Optim...
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...
Journal of molecular graphics & modelling
Apr 26, 2025
Ionic liquids (ILs) have gained attention in recent times as potentially effective absorbents for CO emissions owing to the number of their notable attributes, including reduced volatility, enhanced thermal consistency etc. Due to the number of chall...
Journal of chemical information and modeling
Apr 15, 2025
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...
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...
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. ...
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