AIMC Topic: Solubility
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Mathematical modeling and numerical simulation of supercritical processing of drug nanoparticles optimization for green processing: AI analysis.
PloS one
Sep 4, 2024
In recent decades, unfavorable solubility of novel therapeutic agents is considered as an important challenge in pharmaceutical industry. Supercritical carbon dioxide (SCCO2) is known as a green, cost-effective, high-performance, and promising solven...
A comprehensive study of pharmaceutics solubility in supercritical solvent through diverse thermodynamic and hybrid Machine learning approaches.
International journal of pharmaceutics
Aug 11, 2024
The pharmaceutical industry is increasingly drawn to the research of innovative drug delivery systems through the use of supercritical CO (scCO)-based techniques. Measuring the solubility of drugs in scCO at varying conditions is a crucial parameter ...
Sludge bound-EPS solubilization enhance CH bioconversion and membrane fouling mitigation in electrochemical anaerobic membrane bioreactor: Insights from continuous operation and interpretable machine learning algorithms.
Water research
Aug 9, 2024
Bound extracellular polymeric substances (EPS) are complex, high-molecular-weight polymer mixtures that play a critical role in pore clogging, foulants adhesion, and fouling layer formation during membrane filtration, owing to their adhesive properti...
AttenGpKa: A Universal Predictor of Solvation Acidity Using Graph Neural Network and Molecular Topology.
Journal of chemical information and modeling
Jul 9, 2024
Rapid and accurate calculation of acid dissociation constant (p) is crucial for designing chemical synthesis routes, optimizing catalysts, and predicting chemical behavior. Despite recent progress in machine learning, predicting solvation acidity, es...
Computational design of soluble and functional membrane protein analogues.
Nature
Jun 19, 2024
De novo design of complex protein folds using solely computational means remains a substantial challenge. Here we use a robust deep learning pipeline to design complex folds and soluble analogues of integral membrane proteins. Unique membrane topolog...
Cocrystal Prediction of Nifedipine Based on the Graph Neural Network and Molecular Electrostatic Potential Surface.
AAPS PharmSciTech
Jun 11, 2024
Nifedipine (NIF) is a dihydropyridine calcium channel blocker primarily used to treat conditions such as hypertension and angina. However, its low solubility and low bioavailability limit its effectiveness in clinical practice. Here, we developed a c...
POxload: Machine Learning Estimates Drug Loadings of Polymeric Micelles.
Molecular pharmaceutics
May 28, 2024
Block copolymers, composed of poly(2-oxazoline)s and poly(2-oxazine)s, can serve as drug delivery systems; they form micelles that carry poorly water-soluble drugs. Many recent studies have investigated the effects of structural changes of the polyme...
Comparative Analysis of Chemical Descriptors by Machine Learning Reveals Atomistic Insights into Solute-Lipid Interactions.
Molecular pharmaceutics
May 23, 2024
This study explores the research area of drug solubility in lipid excipients, an area persistently complex despite recent advancements in understanding and predicting solubility based on molecular structure. To this end, this research investigated no...
Predicting drug solubility in organic solvents mixtures: A machine-learning approach supported by high-throughput experimentation.
International journal of pharmaceutics
May 18, 2024
A novel approach based on supervised machine-learning is proposed to predict the solubility of drugs and drug-like molecules in mixtures of organic solvents. Similar to quantitative structure-property relationship (QSPR) models, different solvent typ...
Experimental and Machine-Learning-Assisted Design of Pharmaceutically Acceptable Deep Eutectic Solvents for the Solubility Improvement of Non-Selective COX Inhibitors Ibuprofen and Ketoprofen.
Molecules (Basel, Switzerland)
May 14, 2024
Deep eutectic solvents (DESs) are commonly used in pharmaceutical applications as excellent solubilizers of active substances. This study investigated the tuning of ibuprofen and ketoprofen solubility utilizing DESs containing choline chloride or bet...
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