Low solubility of active pharmaceutical compounds (APIs) remains an important challenge in dosage form development process. In the manuscript, empirical models were developed and analyzed in order to predict dissolution of bicalutamide (BCL) from sol...
The advancement of glass science has played a pivotal role in enhancing the quality and length of human life. However, with an ever-increasing demand for glasses in a variety of healthcare applications - especially with controlled degradation rates -...
Based on the experimental data of gas chromatography-mass spectrometry, an improved artificial neural network was first established to predict the migration of 2-ethylhexyl phthalate (DEHP) plasticizer from poly(vinylidene chloride) (PVDC) into food ...
Journal of chemical information and modeling
Feb 3, 2020
Machine learning approaches have had tremendous success in various disciplines. However, such success highly depends on the size and quality of datasets. Scientific datasets are often small and difficult to collect. Currently, improving machine learn...
Journal of computer-aided molecular design
Jan 30, 2020
Water octanol partition coefficient serves as a measure for the lipophilicity of a molecule and is important in the field of drug discovery. A novel method for computational prediction of logarithm of partition coefficient (logP) has been developed u...
Hunting for chemicals with favorable pharmacological, toxicological, and pharmacokinetic properties remains a formidable challenge for drug discovery. Deep learning provides us with powerful tools to build predictive models that are appropriate for t...
Artificial cells, nanomedicine, and biotechnology
Jan 28, 2019
Supercritical fluid (SCF) technology offers a potential green alternative to organic solvent-based methods for drug formulation. Albendazole (ABZ) has promising anticancer activity when formulated to increase its cellular uptake. Herein, a static vol...
Journal of pharmaceutical and biomedical analysis
Dec 30, 2018
Alkyl sulfonate esters have been widely concerned as genotoxic impurities (GTIs). A gas chromatography triple-quadrupole mass spectrometry (GC-MS/MS) method has been developed for trace determination of 9 commonly encountered sulfonate esters in drug...
Journal of chemical information and modeling
Oct 31, 2018
To achieve simultaneous data visualization and clustering, the method of sparse generative topographic mapping (SGTM) is developed by modifying the conventional GTM algorithm. While the weight of each grid point is constant in the original GTM, it be...
Drug development and industrial pharmacy
Oct 17, 2018
The solubility of drugs is a crucial physicochemical property in the drug discovery or development process and for improving the bioavailability of drugs. There are various methods for evaluating the solubility of drugs including manual measurement m...