Millions of experimental animals are widely used in the assessment of toxicological or
biological effects of manufactured nanomaterials in medical technology. However, the …

Optimisation of compound pharmacokinetics (PK) is an integral part of drug discovery and
development. Animal in vivo PK data as well as human and animal in vitro systems are …

Motivation The absorption, distribution, metabolism, excretion, and toxicity (ADMET) of drugs
plays a key role in determining which among the potential candidates are to be prioritized. In …

In this review, we describe the current status and challenges in applying machine-learning
techniques to the analysis and prediction of pharmacokinetic data. The theory of …

Although computational predictions of pharmacokinetics (PK) are desirable at the drug
design stage, existing approaches are often limited by prediction accuracy and human …

Human oral bioavailability (HOB) is a key factor in determining the fate of new drugs in
clinical trials. HOB is conventionally measured using expensive and time-consuming …

Absorption is an important area of research in pharmacochemistry and drug development,
because the drug has to be absorbed before any drug effects can occur. Furthermore, the …

In silico ADMET models have progressed significantly over the past~ 4 decades, but still, the
pharmaceutical industry is vexed by the late-stage toxicity failure of lead molecules. This …

Computational models that predict pharmacokinetic properties are critical to deprioritize
drug candidates that emerge as hits in high-throughput screening campaigns. We collected …

Oral bioavailability is a pharmacokinetic property that plays an important role in drug
discovery. Recently developed computational models involve the use of molecular …