Background Virtual or in silico ligand screening combined with other computational methods
is one of the most promising methods to search for new lead compounds, thereby greatly …

Introduction: The volume of three-dimensional structural information of macromolecules and
the number of computational tools to predict binding modes and affinities of molecular …

Abstract Structure based drug designing is an important endeavor in the field of structural
bioinformatics. Previously the entire process was dependent on the wet-lab experiments to …

Over the last two decades, computational technologies have played a crucial role in antiviral
drug development. Whenever a virus spreads and becomes a threat to global health, it …

Abstract Structure-based drug design, a terminology used to describe rational drug design
by complementing the structure, spatially and chemically, of the target macromolecule, is …

The drug design process is unequivocally a time-consuming and expensive endeavor, with
recent estimates classifying it as a $2.6 billion expenditure [1]. From target identification and …

Neuraminidase, a key enzyme responsible for influenza virus propagation, has been used
as a template for selective synthesis of small subsets of its own inhibitors from theoretically …

The goal of drug discovery is to find chemical compounds that have a specific biological
effect. One of the main techniques used today in drug discovery is high-throughput …

The docking and scoring paradigm can be considered as the combination of two separate
problems. The first aspect is a geometric, or more broadly an informatics problem: how can …

Avian influenza virus subtype H5N1 is a potential pandemic threat with human-adapted
strains resistant to antiviral drugs. Although virtual screening (VS) against a crystal or …