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 …

Predicting the structure of protein–protein complexes using docking approaches is a difficult
problem whose major challenges include identifying correct solutions, and properly dealing …

Proteolysis-targeting chimeras (PROTACs), which induce degradation by recruitment of an
E3 ligase to a target protein, are gaining much interest as a new pharmacological modality …

pyDockWEB is a web server for the rigid-body docking prediction of protein–protein complex
structures using a new version of the pyDock scoring algorithm. We use here a new custom …

Introduction Despite all the efforts to treat COVID-19, no particular cure has been found for
this virus. Since developing antiviral drugs is a time-consuming process, the most effective …

Docking algorithms build multimolecular assemblies based on the subunit
structures.“Unbound” docking, which starts with the free molecules and allows for …

Three-dimensional structures of only a small fraction of known protein–protein complexes
are currently known. Meanwhile, computational methods are of increasing importance to …

The field of bioinformatics and computational biology has gone through a number of
transformations during the past 15 years, establishing itself as a key component of new …

Biosensors are analytical tools with a great application in healthcare, food quality control,
and environmental monitoring. They are of considerable interest to be designed by using …

High-resolution structural information is needed in order to unveil the underlying
mechanistic of biomolecular function. Due to the technical limitations or the nature of the …