Quadruplex-forming sequences are widely prevalent in human and other genomes,
including bacterial ones. These sequences are over-represented in eukaryotic telomeres …

Molecular similarity is a key concept in drug discovery. It is based on the assumption that
structurally similar molecules frequently have similar properties. Assessment of similarity …

The docking methods used in structure-based virtual database screening offer the ability to
quickly and cheaply estimate the affinity and binding mode of a ligand for the protein …

The multidomain non-structural protein 3 (Nsp3) is the largest protein encoded by
coronavirus (CoV) genomes and several regions of this protein are essential for viral …

Repeated guanine tracts in human and other genomes can form higher-order four stranded
structures, termed quadruplexes. In the human genome they have particular prevalence in …

Virtual screening has played a significant role in the discovery of small molecule inhibitors of
therapeutic targets in last two decades. Various ligand and structure-based virtual screening …

G-quadruplexes are secondary structures that may form within guanine-rich nucleic acid
sequences. Telomeres have received much attention in this regard since they can fold into …

G-quadruplexes (G4s) are higher-order DNA structures typically present at promoter regions
of genes and telomeres. Here, the G4 formation decreases the replicative DNA at each cell …

Artificial intelligence (AI) consists of a synergistic assembly of enhanced optimization
strategies with wide application in drug discovery and development, providing advanced …

Since the development of the first docking program in 1982, the use of docking-based in
silico screening for potentially bioactive molecule discovery has become a common strategy …