Virtual screening (VS) is a powerful technique for identifying hit molecules as starting points
for medicinal chemistry. The number of methods and softwares which use the ligand and …

Identification of protein–protein interactions (PPIs) is at the center of molecular biology
considering the unquestionable role of proteins in cells. Combinatorial interactions result in …

Computational docking is the prediction or modeling of the three-dimensional structure of a
biomolecular complex, starting from the structures of the individual molecules in their free …

Background Macromolecular complexes are the molecular machines of the cell. Knowledge
at the atomic level is essential to understand and influence their function. However, their …

Here we present version 2.0 of HADDOCK, which incorporates considerable improvements
and new features. HADDOCK is now able to model not only protein–protein complexes but …

Reliably pinpointing which specific amino acid residues form the interface (s) between a
protein and its binding partner (s) is critical for understanding the structural and …

Non-synonymous single nucleotide polymorphisms (nsSNPs) are single base changes
leading to a change to the amino acid sequence of the encoded protein. Many of these …

Large contact surfaces of protein–protein interactions (PPIs) remain to be an ongoing issue
in the discovery and design of small molecule modulators. Peptides are intrinsically capable …

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 …

Abstract Motivation Protein–Protein Interactions (PPI) are essentials for most cellular
processes and thus, unveiling how proteins interact is a crucial question that can be better …