This review makes a critical evaluation of 61 peer‐reviewed manuscripts that use a docking
step in a virtual screening (VS) protocol to predict SARS‐CoV‐2 M‐pro (M‐pro) inhibitors in …

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is the causative agent of
the devastating global COVID-19 pandemic announced by WHO in March 2020. Through …

The COVID-19 pandemic has killed millions of people worldwide since its outbreak in
December 2019. The pandemic is caused by the SARS-CoV-2 virus whose main protease …

The grand challenge in structure-based drug design is achieving accurate prediction of
binding free energies. Molecular dynamics (MD) simulations enable modeling of …

The calculation of absolute binding free energies (ABFEs) for protein–ligand systems has
long been a challenge. Recently, refined force fields and algorithms have improved the …

Abstract AutoDock Vina (Vina) achieved a very high docking‐success rate,, but give a rather
low correlation coefficient,, for binding affinity with respect to experiments. This low …

Binding free energy calculations have become increasingly valuable to drive decision
making in drug discovery projects. However, among other issues, inadequate sampling can …

We present an extension of the alchemical transfer method (ATM) for the estimation of
relative binding free energies of molecular complexes applicable to conventional, as well as …

Severely ill coronavirus disease 2019 (COVID-19) patients show elevated concentrations of
pro-inflammatory cytokines, a situation commonly known as a cytokine storm. The p38 …

COVID-19 represents a new potentially life-threatening illness caused by severe acute
respiratory syndrome coronavirus 2 or SARS-CoV-2 pathogen. In 2021, new variants of the …