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 …

Motivation Computational approaches for identifying the protein–ligand binding affinity can
greatly facilitate drug discovery and development. At present, many deep learning-based …

Drug discovery is a daunting and failure‐prone task. A critical process in this research field
is represented by the biological target and pocket identification steps as they heavily …

Determining the RNA binding preferences remains challenging because of the bottleneck of
the binding interactions accompanied by subtle RNA flexibility. Typically, designing RNA …

Motivation RNA molecules become attractive small molecule drug targets to treat disease in
recent years. Computer-aided drug design can be facilitated by detecting the RNA sites that …

The rational targeting of RNA with small molecules is hampered by our still limited
understanding of RNA structural and dynamic properties. Most in silico tools for binding site …

Network theory is now a method of choice to gain insights in understanding protein structure,
folding and function. In combination with molecular dynamics (MD) simulations, it is an …

RNA-small molecule binding is a key regulatory mechanism which can stabilize 3D
structures and activate molecular functions. The discovery of RNA-targeting compounds is …

RNA-protein (RNP) interactions play essential roles in many biological processes, such as
regulation of co-transcriptional and post-transcriptional gene expression, RNA splicing …