Structure-based drug discovery has played an important role in medicinal chemistry, 1
beginning nearly when the first X-ray crystal structure of the myoglobin and hemoglobin …

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

Structure-based drug design: progress, results and challenges: Structure Skip to Main Content
Skip to Main Menu Advertisement Structure This journal offers authors two options (open access …

The modulation of kinase function has become an important goal in modern drug discovery
and chemical biology research. In cancer-targeted therapies, kinase inhibitors have been …

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

Appropriate tuning of binding selectivity is a primary objective in the discovery and
optimization of a compound on the path toward developing a drug. The environment in …

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 …

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

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

The quest for ever more selective kinase inhibitors as potential future drugs has yielded a
large repertoire of chemical probes that are selective for specific kinase conformations …