Molecular docking methodology explores the behavior of small molecules in the binding site
of a target protein. As more protein structures are determined experimentally using X-ray …

Molecular docking is a computational method for predicting the placement of ligands in the
binding sites of their receptor (s). In this review, we discuss the methodological …

Highlights•Search strategies of current protein–protein docking algorithms were
reviewed.•Challenges and future directions of established approaches were discussed.•Post …

The advent of advanced molecular modeling software, big data analytics, and high-speed
processing units has led to the exponential evolution of modern drug discovery and better …

The biological significance of proteins attracted the scientific community in exploring their
characteristics. The studies shed light on the interaction patterns and functions of proteins in …

Blocking protein-protein interactions (PPI) using small molecules or peptides modulates
biochemical pathways and has therapeutic significance. PPI inhibition for designing drug …

The drug discovery process in general is a very resource intensive undertaking that has
existed for a very long time. In the last two decades, performing molecular simulations that …

Drug discovery has focused on the paradigm “one drug, one target” for a long time.
However, small molecules can act at multiple macromolecular targets, which serves as the …

Protein-protein interactions (PPIs) play important roles in a variety of biological processes,
and many PPIs have been regarded as biologically compelling targets for drug discovery …

Protein–protein interactions are crucial in many biological processes. Therefore,
determining the structure of a protein–protein complex is valuable for understanding its …