For efficient structure-guided drug design, it is important to have an excellent understanding
of the quality of interactions between the target receptor and bound ligands. Identification …

The previously introduced ratio of frequencies (RF) framework provides statistically sound
information on the relative interaction preferences of atoms in crystal structures. By applying …

Engineering specific interactions between proteins and small molecules is extremely useful
for biological studies, as these interactions are essential for molecular recognition …

The number of protein structures is currently increasing at an impressive rate. The growing
wealth of data calls for methods to efficiently exploit structural information for medicinal and …

Incorporation of receptor flexibility into computational drug discovery through the relaxed
complex scheme is well suited for screening against a single binding site. In the absence of …

Selectivity is a key factor in drug development. In this paper, we questioned the Protein Data
Bank to better understand the reasons for the promiscuity of bioactive compounds. We …

Molecular recognition in biological systems relies on the existence of specific attractive
interactions between two partner molecules. Structure-based drug design seeks to identify …

Previous studies have compared the physicochemical properties of allosteric compounds to
non-allosteric compounds. Those studies have found that allosteric compounds tend to be …

Drug discovery has profoundly changed in the past few decades. The ceaseless increase in
structural data and the development of computer technology allow us to simulate complex …

Modern rational drug design not only deals with the search for ligands binding to interesting
and promising validated targets but also aims to identify the function and ligands of yet …