Pharmaceutical research has successfully incorporated a wealth of molecular modeling
methods, within a variety of drug discovery programs, to study complex biological and …

Medicinal chemists continue to be fascinated by chalcone derivatives because of their
simple chemistry, ease of hydrogen atom manipulation, straightforward synthesis, and a …

The Spike receptor binding domain (S-RBD) from SARS-CoV-2, a crucial protein for the
entrance of the virus into target cells is known to cause infection by binding to a cell surface …

Abstract Structure-based virtual screening (SBVS) has been widely applied in early-stage
drug discovery. From a problem-centric perspective, we reviewed the recent advances and …

We present a substantial update to the open-source POVME binding pocket analysis
software. New capabilities of POVME 3.0 include a flexible chemical coloring scheme for …

Protein-ligand docking is currently an important tool in drug discovery efforts and an active
area of research that has been the subject of important developments over the last decade …

Matrix metalloproteinases (MMPs) are important targets for pathological conditions such as
arthritis, chronic obstructive pulmonary disease, and cancer. The failure of the first broad …

Lipoteichoic acid synthase (LtaS) is a key enzyme for the cell wall biosynthesis of Gram-
positive bacteria. Gram-positive bacteria that lack lipoteichoic acid (LTA) exhibit impaired …

Protein structures are necessary for understanding protein function at a molecular level.
Dynamics and flexibility of protein structures are also key elements of protein function. So …

In the last decades, molecular docking has emerged as an increasingly useful tool in the
modern drug discovery process, but it still needs to overcome many hurdles and limitations …