AIMC Topic: Solubility

Clear Filters Showing 1 to 10 of 162 articles

Development of several machine learning based models for determination of small molecule pharmaceutical solubility in binary solvents at different temperatures.

Scientific reports Aug 7, 2025
Analysis of small-molecule drug solubility in binary solvents at different temperatures was carried out via several machine learning models and integration of models to optimize. We investigated the solubility of rivaroxaban in both dichloromethane a...
Algorithms Temperature Neural Networks, Computer Machine Learning Solvents Rivaroxaban Bayes Theorem Solubility
View on PubMed DOI

Thermodynamic analysis and intelligent modeling of statin drugs solubility in supercritical carbon dioxide.

Scientific reports Aug 2, 2025
Evaluating the solubility of various drugs in supercritical CO is a fundamental step in developing a supercritical process for formulating new pharmaceuticals. Atorvastatin, Lovastatin, and Simvastatin are statin drugs with limited solubility and low...
Hydroxymethylglutaryl-CoA Reductase Inhibitors Carbon Dioxide Simvastatin Solubility Neural Networks, Computer Machine Learning Atorvastatin Thermodynamics
View on PubMed DOI

Machine Learning Predicts Drug Release Profiles and Kinetic Parameters Based on Tablets' Formulations.

The AAPS journal Jul 28, 2025
Direct compression (DC) remains a popular manufacturing technology for producing solid dosage forms. However, the formulation optimisation is a laborious process, costly and time-consuming. The aim of this study was to determine whether machine learn...
Kinetics Tablets Machine Learning Drug Compounding Chemistry, Pharmaceutical Solubility Drug Liberation
View on PubMed DOI

Machine learning analysis of molecular dynamics properties influencing drug solubility.

Scientific reports Jul 24, 2025
Solubility is critical in drug discovery and development, as it significantly influences a medication's bioavailability and therapeutic efficacy. Understanding solubility at the early stages of drug discovery is essential for minimizing resource cons...
Solubility Drug Discovery Water Pharmaceutical Preparations Molecular Dynamics Simulation Machine Learning Algorithms
View on PubMed DOI

Explainable Graph Neural Networks in Chemistry: Combining Attribution and Uncertainty Quantification.

Journal of chemical information and modeling Jul 17, 2025
Graph Neural Networks (GNNs) are powerful tools for predicting chemical properties, but their black-box nature can limit trust and utility. Explainability through feature attribution and awareness of prediction uncertainty are critical for practical ...
Uncertainty Graph Neural Networks Neural Networks, Computer Solubility Molecular Weight
View on PubMed DOI

Machine learning analysis of drug solubility via green approach to enhance drug solubility for poor soluble medications in continuous manufacturing.

Scientific reports Jul 17, 2025
The development of continuous pharmaceutical manufacturing is crucial and can be analyzed via advanced computational models. Machine learning is a strong computational paradigm that can be integrated into a continuous process to enhance the drugs' so...
Neural Networks, Computer Green Chemistry Technology Pharmaceutical Preparations Solubility Machine Learning Computer Simulation
View on PubMed DOI

Temperature-Dependent Small-Molecule Solubility Prediction Using MoE-Enhanced Directed Message Passing Neural Networks.

Journal of chemical information and modeling Jul 10, 2025
Solubility prediction is crucial for drug development and materials science, yet existing models struggle with generalizability across diverse solvents and temperatures. This study develops a novel solubility prediction model, DMPNN-MoE, which integr...
Solvents Small Molecule Libraries Temperature Solubility Neural Networks, Computer Algorithms
View on PubMed DOI

Machine learning-based analysis on pharmaceutical compounds interaction with polymer to estimate drug solubility in formulations.

Scientific reports Jul 2, 2025
This study introduces a sophisticated predictive framework for determining drug solubility and activity values in formulations via machine learning. The framework utilizes a comprehensive dataset consisting of more than 12,000 data rows and 24 input ...
Pharmaceutical Preparations Solubility Algorithms Polymers Machine Learning
View on PubMed DOI

MMSol: Predicting Protein Solubility with an Antinoise Multimodal Deep Model.

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 ...
Computational Biology Proteins Solubility Algorithms Deep Learning
View on PubMed DOI

Machine Learning Based Quantitative Structure-Dissolution Profile Relationship.

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...
Solubility Sodium Dodecyl Sulfate Quantitative Structure-Activity Relationship Surface-Active Agents Pharmaceutical Preparations Neural Networks, Computer Machine Learning
View on PubMed DOI
Popular Topics
Recent Journals