Molecular docking is a process through which small molecules are docked into the
macromolecular structures for scoring its complementary values at the binding sites. It is a …

The aim of docking is to accurately predict the structure of a ligand within the constraints of a
receptor binding site and to correctly estimate the strength of binding. We discuss, in detail …

The maintenance of cellular function relies on the close regulation of adenosine
triphosphate (ATP) synthesis and hydrolysis. ATP hydrolysis by mitochondrial ATP Synthase …

Machine learning-based protein structure prediction algorithms, such as RosettaFold and
AlphaFold2, have greatly impacted the structural biology field, arousing a fair amount of …

The availability of AlphaFold2 has led to great excitement in the scientific community─
particularly among drug hunters─ due to the ability of the algorithm to predict protein …

Polymerase theta (Polθ) acts in DNA replication and repair, and its inhibition is synthetic
lethal in BRCA1 and BRCA2-deficient tumor cells. Novobiocin (NVB) is a first-in-class …

Tyrosinases are responsible for melanin formation in all life domains. Tyrosinase inhibitors
are used for the prevention of severe skin diseases, in skin-whitening creams and to avoid …

Accurate and reliable calculation of protein–ligand binding affinities remains a hotbed of
computer-aided drug design research. Despite the potentially large impact FEP (free energy …

Esterases receive special attention because of their wide distribution in biological systems
and environments and their importance for physiology and chemical synthesis. The …

Introduction: Protein–ligand interactions play key roles in various metabolic pathways, and
the proteins involved in these interactions represent major targets for drug discovery …