Proteins are in constant motion between different conformational states with similar
energies. This has often been ignored in drug design. However, protein flexibility is …

The proper understanding of biomolecular recognition mechanisms that take place in a drug
target is of paramount importance to improve the efficiency of drug discovery and …

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

Protein flexibility plays a critical role in ligand binding to both orthosteric and allosteric sites.
We here review some of the computer-aided drug-design techniques currently used to …

Receptor-based drug discovery can increase the novelty of a hit list over ligandbased
models that are dependent on known inhibitors. It is important to explore new conformational …

The most advanced methods for computer-aided drug design and database mining
incorporate protein flexibility. Such techniques are not only needed to obtain proper results; …

Understanding how ligand binding influences protein flexibility is important, especially in
rational drug design. Protein flexibility upon ligand binding is analyzed herein using 305 …

Tackling PPIs, particularly by stabilizing clinically favored conformations of target proteins,
with orally available, bona fide small molecules remains a significant but immensely …

The intrinsic dynamics of macromolecules is an essential property to relate the structure of
biomolecular systems with their function in the cell. In the field of ligand-receptor recognition …

Proteins are dynamic entities, and they possess an inherent flexibility that allows them to
function through molecular interactions within the cell, among cells and even between …