While high lipophilicity tends to improve potency, its effects on pharmacokinetics (PK) are complex and often unfavorable. To predict clinical PK in early drug discovery, we built human physiologically based PK (PBPK) models integrating either (i) ma...
Amorphous solid dispersions enhance solubility and oral bioavailability of poorly water-soluble drugs. The escalating number of drugs with poor aqueous solubility, poor dissolution, and poor oral bioavailability is an unresolved problem that requires...
Via the photodegradation of dissolved iron (dFe) complexes in the euphotic zone, released free Fe(III) is the most important source of bioavailable iron for eukaryotic phytoplankton. There is an urgent need to establish bioavailability-based dissolve...
Journal of controlled release : official journal of the Controlled Release Society
36470331
The newly-emerged pathological conditions and increased rates of drug resistance necessitate application of the state-of-the-art technologies for accelerated discovery of the therapeutic candidates and obtaining comprehensive knowledge about their ta...
Journal of chemical information and modeling
36595708
Although computational predictions of pharmacokinetics (PK) are desirable at the drug design stage, existing approaches are often limited by prediction accuracy and human interpretability. Using a discovery data set of mouse and rat PK studies at Roc...
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...
Expert opinion on drug metabolism & toxicology
37728393
INTRODUCTION: Although significant development has been made in high-throughput screening of oral drug absorption and oral bioavailability, prediction continues to play an important role in prediction of oral bioavailability and assisting in the pro...
Journal of chemical information and modeling
37582507
Oral bioavailability is a pharmacokinetic property that plays an important role in drug discovery. Recently developed computational models involve the use of molecular descriptors, fingerprints, and conventional machine-learning models. However, dete...
In vitro systems that accurately model in vivo conditions in the gastrointestinal tract may aid the development of oral drugs with greater bioavailability. Here we show that the interaction profiles between drugs and intestinal drug transporters can ...
Bioavailability assessment of heavy metals in compost products is crucial for evaluating associated environmental risks. However, existing experimental methods are time-consuming and inefficient. The machine learning (ML) method has demonstrated exce...