Docking tools to predict whether and how a small molecule binds to a target can be applied
if a structural model of such target is available. The reliability of docking depends, however …

Molecular docking predicts whether and how small molecules bind to a macromolecular
target using a suitable 3D structure. Scoring functions for structure‐based virtual screening …

Quantitative structure–activity relationship modeling is one of the major computational tools
employed in medicinal chemistry. However, throughout its entire history it has drawn both …

Coronaviruses are contagious pathogens primarily responsible for respiratory and intestinal
infections. Research efforts to develop antiviral agents against coronavirus demonstrated …

The present study explores the SARS-CoV-2 drugable target inhibition efficacy of
phytochemicals from Indian medicinal plants using molecular docking, molecular dynamics …

Target identification of the known bioactive compounds and novel synthetic analogs is a
very important research field in medicinal chemistry, biochemistry, and pharmacology. It is …

The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has caused a
substantial number of deaths around the world, making it a serious and pressing public …

Coronaviruses are deadly and contagious pathogens that affects people in different ways.
Researchers have increased their efforts in the development of antiviral agents against …

The emergence of Severe Acute Respiratory Syndrome Corona Virus 2 (SARS-CoV-2)
posed a serious worldwide threat and emphasized the urgency to find efficient solutions to …

Every week, articles disclosing new antifungal leads reported as promising starting points for
optimization projects are published. In many cases, the mechanism that accounts for their …