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...
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...
Understanding protein sequence and structure is essential for understanding protein-protein interactions (PPIs), which are essential for many biological processes and diseases. Targeting protein binding hot spots, which regulate signaling and growth,...
Medicinal chemistry and drug design efforts can be assisted by machine learning (ML) models that relate the molecular structure to compound properties. Such quantitative structure-property relationship models are generally trained on large data sets ...
Chemical-specific parameters are either measured in vitro or estimated using quantitative structure-activity relationship (QSAR) models. The existing body of QSAR work relies on extracting a set of descriptors or fingerprints, subset selection, and t...
Cell-based drug delivery systems are new strategies in targeted delivery in which cells or cell-membrane-derived systems are used as carriers and release their cargo in a controlled manner. Recently, great attention has been directed to cells as carr...
Oral medicines represent the largest pharmaceutical market area. To achieve a therapeutic effect, a drug must penetrate the intestinal walls, the main absorption site for orally delivered active pharmaceutical ingredients (APIs). Indeed, predicting d...
Machine learning (ML) has become an indispensable tool to predict absorption, distribution, metabolism, and excretion (ADME) properties in pharmaceutical research. ML algorithms are trained on molecular structures and corresponding ADME assay data to...
The uptake transporter OATP1B1 (SLC01B1) is largely localized to the sinusoidal membrane of hepatocytes and is a known victim of unwanted drug-drug interactions. Computational models are useful for identifying potential substrates and/or inhibitors o...