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Solubility

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A non-linear modelling approach to predict the dissolution profile of extended-release tablets.

European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences
This study proposes a novel non-linear modelling approach to predict the dissolution profiles of extended-release tablets, by combining a full-factorial design, curve fitting to the dissolution profiles, and artificial neural networks (ANN), with lin...

Hierarchical Graph Attention Network with Positive and Negative Attentions for Improved Interpretability: ISA-PN.

Journal of chemical information and modeling
With the advancement of deep learning (DL) methods in chemistry and materials science, the interpretability of DL models has become a critical issue in elucidating quantitative (molecular) structure-property relationships. Although attention mechanis...

FormulationBCS: A Machine Learning Platform Based on Diverse Molecular Representations for Biopharmaceutical Classification System (BCS) Class Prediction.

Molecular pharmaceutics
The Biopharmaceutics Classification System (BCS) has facilitated biowaivers and played a significant role in enhancing drug regulation and development efficiency. However, the productivity of measuring the key discriminative properties of BCS, solubi...

Novel active Trp- and Arg-rich antimicrobial peptides with high solubility and low red blood cell toxicity designed using machine learning tools.

International journal of antimicrobial agents
BACKGROUND: Given the rising number of multidrug-resistant (MDR) bacteria, there is a need to design synthetic antimicrobial peptides (AMPs) that are highly active, non-hemolytic, and highly soluble. Machine learning tools allow the straightforward i...

High-Speed Imaging-Based Particle Attribute Analysis of Spray-Dried Amorphous Solid Dispersions Using a Convolution Neural Network.

Molecular pharmaceutics
Spray drying is a well-established method for preparing amorphous solid dispersion (ASD) formulations to improve the oral bioavailability of poorly soluble drugs. In addition to the characterization of the amorphous phase, particle attributes of spra...

Machine learning analysis of rivaroxaban solubility in mixed solvents for application in pharmaceutical crystallization.

Scientific reports
This study investigates the use of machine learning models to predict solubility of rivaroxaban in binary solvents based on temperature (T), mass fraction (w), and solvent type. Using a dataset with over 250 data points and including solvents encoded...

Preparation and optimisation of solid lipid nanoparticles of rivaroxaban using artificial neural networks and response surface method.

Journal of microencapsulation
AIMS: This study aimed to improve rivaroxaban delivery by optimising solid lipid nanoparticles (SLN) for minimal mean diameter and maximal entrapment efficiency (EE), enhancing solubility, bioavailability, and the ability to cross the blood-brain bar...

Active learning and Gaussian processes for the development of dissolution models: An AI-based data-efficient approach.

Journal of controlled release : official journal of the Controlled Release Society
In vitro dissolution testing plays a key role in controlling the quality and optimizing the formulation of solid dosage pharmaceutical products. Data-driven dissolution models can improve the efficiency of testing: their predictions can act as surrog...

Machine learning integrated with in vitro experiments for study of drug release from PLGA nanoparticles.

Scientific reports
This paper investigates delivery of encapsulated drug from poly lactic-co-glycolic micro-/nano-particles. Experimental data collected from about 50 papers are analyzed by machine learning algorithms including linear regression, principal component an...

Machine Learning-Based Prediction of Drug Solubility in Lipidic Environments: The Sol_ME Tool for Optimizing Lipid-Based Formulations with a Preliminary Apalutamide Case Study.

AAPS PharmSciTech
Lipid-based formulations are essential for enhancing drug solubility and bioavailability, yet selecting optimal lipid excipients for specific drugs remains challenging. This study introduces Sol_ME, a machine learning-based model designed to predict ...