With rapid advances in computer algorithms and hardware, fast and accurate virtual
screening has led to a drastic acceleration in selecting potent small molecules as drug …

Nucleic acid (NA)–ligand interactions have crucial roles in many cellular processes and,
thus, are increasingly attracting therapeutic interest in drug discovery. Molecular docking is a …

The ribosome is a major target for clinically used antibiotics, but multidrug resistant
pathogenic bacteria are making our current arsenal of antimicrobials obsolete. Here we …

The role of G-quadruplexes in human cancers is increasingly well-defined. Accordingly, G-
quadruplexes can be suitable drug targets and many small molecules have been identified …

Exploration of the complex modulatory role of water in ligand–target binding is a current
challenge of drug design. This review reports on recent advances of prediction of water …

Quadruplex DNAs can fold into a variety of distinct topologies, depending in part on loop
types and orientations of individual strands, as shown by high-resolution crystal and NMR …

RNAs exhibit a plethora of functions far beyond transmitting genetic information. Often, RNA
functions are entailed in their structure, be it as a regulatory switch, protein binding site, or …

In this review, we retraced the '40-year evolution'of molecular docking algorithms. Over the
course of the years, their development allowed to progress from the so-called 'rigid …

The growing information currently available on the central role of non-coding RNAs
(ncRNAs) including microRNAs (miRNAS) and long non-coding RNAs (lncRNAs) for chronic …

Nucleic acid–ligand complexes underlie numerous cellular processes, such as gene
function expression and regulation, in which their three-dimensional structures are important …