Drug development is one of the most significant processes in the pharmaceutical industry.
Various computational methods have dramatically reduced the time and cost of drug …

Coronaviruses are responsible for a growing economic, social and mortality burden, as the
causative agent of diseases such as severe acute respiratory syndrome (SARS), Middle …

AutoDock Vina is arguably one of the fastest and most widely used open-source programs
for molecular docking. However, compared to other programs in the AutoDock Suite, it lacks …

The last few years have seen the development of numerous deep learning-based protein–
ligand docking methods. They offer huge promise in terms of speed and accuracy. However …

Molecular docking has been widely employed as a fast and inexpensive technique in the
past decades, both in academic and industrial settings. Although this discipline has now had …

The study aims to evaluate the potency of two hundred natural antiviral phytocompounds
against the active site of the Severe Acquired Respiratory Syndrome-Coronavirus− 2 (SARS …

Electrophilic compounds originating from nature or chemical synthesis have profound effects
on immune cells. These compounds are thought to act by cysteine modification to alter the …

Food-derived bioactive peptides (FBPs) are gaining interest due to their great potential in
agricultural byproduct valorization and high-activity peptide screening. The introduction of …

The binding pose and affinity between a ligand and enzyme are very important pieces of
information for computer-aided drug design. In the initial stage of a drug discovery project …

6-PPD quinone (6-PPDQ) can be transformed from 6-PPD through ozonation. Nevertheless,
the potential neurotoxicity of 6-PPDQ after long-term exposure and the underlying …