Developing a drug de novo is a laborious and costly endeavor. Thus, the repositioning of
already approved drugs for the treatment of new diseases is promising and valuable. One …

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 …

High throughput in silico methods have offered the tantalizing potential to drastically
accelerate the drug discovery process. Yet despite significant efforts expended by …

Protein residues within binding pockets play a critical role in determining the range of
ligands that can interact with a protein, influencing its structure and function. Identifying …

Abstract We describe SILIRID (Simple Ligand–Receptor Interaction Descriptor), a novel
fixed size descriptor characterizing protein–ligand interactions. SILIRID can be obtained …

The interactions between the tumor necrosis factor (TNF) and its receptor molecule are
responsible for various signaling networks that are central to the functioning of human …

Discontinuous changes in molecular structure (resulting from continuous transformations of
molecular coordinates) lead to changes in chemical properties and biological activities that …

Simplifying spatially complicated problems in the field of drug design, pharmacology and 3D
molecular modelling is becoming very important, owing to the rapid increase in genomic and …

The article examines the developments in network approaches to drug design. Topics
include molecular networks such as interaction, chemical transformation and similar …

The importance of molecular similarity measures [1] for drug design is summarized in the
similarity principle, which states that similar molecules should exhibit a corresponding …