Long-term high salt intake exerts a negative impact on human health. The excessive use of
sodium substitutes in the food industry can lead to decreased sensory quality of food. γ …

Virtual screening by molecular docking has become a widely used approach to lead
discovery in the pharmaceutical industry when a high-resolution structure of the biological …

Biological activity has a probabilistic nature, and the most appropriate approaches in activity
prediction are based on the theory of probability. The statistical nature of the maximum …

In the present study, the antimicrobial tests of patchouli oil were studied by using molecular
docking technology and antimicrobial test in vitro. Five biological macromolecule enzymes …

Virtual screening methods are commonly used nowadays in drug discovery processes.
However, to ensure their reliability, they have to be carefully evaluated. The evaluation of …

Small modifications of the molecular structure of a ligand sometimes cause strong gains in
binding affinity to a protein target, rendering a weakly active chemical series suddenly …

Background Receiver operating characteristic (ROC) curve is widely used to evaluate virtual
screening (VS) studies. However, the method fails to address the" early recognition" problem …

The performance of FLAP (Fingerprints for Ligands and Proteins) in virtual screening is
assessed using a subset of the DUD (Directory of Useful Decoys) benchmarking data set …

Understanding the interactions between proteins and ligands is crucial for the
pharmaceutical and functional food industries. The experimental structures of these …

Small-molecule protein docking is an essential tool in drug design and to understand
molecular recognition. In the present work we introduce FlexAID, a small-molecule docking …