Highlights•Online resources facilitate in silico drug-likeness study.•Databases gathering
high quality and up to date data are essential for drug-likeness evaluation.•Web servers for …

P-glycoprotein or multidrug resistance protein (MDR1) is an adenosine triphosphate (ATP)
binding cassette transporter (ABCB1) intensely investigated because it is an obstacle to …

Graph neural networks (GNN) has been considered as an attractive modelling method for
molecular property prediction, and numerous studies have shown that GNN could yield …

Machine learning methods have been applied to many data sets in pharmaceutical research
for several decades. The relative ease and availability of fingerprint type molecular …

Drug discovery for difficult targets that have large and flat binding sites is often better suited
to compounds beyond the “rule of 5”(bRo5). However, such compounds carry higher …

In drug development, early assessments of pharmacokinetic and toxic properties are
important step** stones to avoid costly and unnecessary failures. Considerable progress …

Glucuronidation and sulfation are the most typical phase II metabolic reactions of drugs. The
resulting glucuronide and sulfate conjugates are generally considered inactive and safe …

With the discovery of P-glycoprotein (P-gp), it became evident that ABC-transporters play a
vital role in bioavailability and toxicity of drugs. They prevent intracellular accumulation of …

Motivation In the process of discovery and optimization of lead compounds, it is difficult for
non-expert pharmacologists to intuitively determine the contribution of substructure to a …

The blood–brain barrier (BBB) represents a major obstacle to delivering drugs to the central
nervous system (CNS), resulting in the lack of effective treatment for many CNS diseases …