Retrosynthesis is a strategy to analyze the synthetic routes for target molecules in medicinal chemistry. However, traditional retrosynthesis predictions performed by chemists and rule-based expert systems struggle to adapt to the vast chemical space...
Journal of pharmaceutical and biomedical analysis
Jan 26, 2025
Near-infrared hyperspectral imaging (NIR-HSI) integrated with expert systems can support the monitoring of active pharmaceutical ingredients (APIs) and provide effective quality control of tablet formulations. However, existing quality control method...
Pharmaceutical development and technology
Jan 11, 2025
Machine learning (ML) has emerged as a transformative tool in drug delivery, particularly in the design and optimization of liposomal formulations. This review focuses on the intersection of ML and liposomal technology, highlighting how advanced algo...
International journal of pharmaceutics
Feb 15, 2025
We propose a novel approach for predicting the solid fraction after roller compaction processes. It is crucial to predict and control the solid fraction, as it has a significant impact on the product quality. The solid fraction can be theoretically p...
Journal of chemical information and modeling
Feb 17, 2025
Efficient R-group exploration in the vast chemical space, enabled by increasingly available building blocks or generative AI, remains an open challenge. Here, we developed an enhanced Free-Wilson QSAR model embedding R-groups by atom-centric pharmaco...
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 ...
This research assesses multiple predictive models aimed at estimating disintegration time for pharmaceutical oral formulations, based on a dataset comprising nearly 2,000 data points that include molecular, physical, compositional, and formulation at...
European journal of pharmaceutics and biopharmaceutics : official journal of Arbeitsgemeinschaft fur Pharmazeutische Verfahrenstechnik e.V
Apr 16, 2025
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...
PURPOSE: Predicting powder blend flowability is necessary for pharmaceutical manufacturing but challenging and resource-intensive. The purpose was to develop machine learning (ML) models to help predict flowability across multiple flow categories, id...
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. ...