Highlights•Providing concepts and generation processes of chemical fingerprints.•
Comparing the algorithms and characteristics among different types of fingerprints.• …

Target deconvolution is a vital initial step in preclinical drug development to determine
research focus and strategy. In this respect, computational target prediction is used to …

The characterization of interactions in protein–ligand complexes is essential for research in
structural bioinformatics, drug discovery and biology. However, comprehensive tools are not …

Hydrogen (H)-bonds potentiate diverse cellular functions by facilitating molecular
interactions. The mechanism and the extent to which H-bonds regulate molecular …

The Spike receptor binding domain (S-RBD) from SARS-CoV-2, a crucial protein for the
entrance of the virus into target cells is known to cause infection by binding to a cell surface …

We have studied the cation–π interactions of neutral aromatic ligands with the cationic
amino acid residues arginine, histidine and lysine using ab initio calculations, symmetry …

Deep learning (DL) provides opportunities for the identification of drug–target interactions
(DTIs). The challenges of applying DL lie primarily with the lack of interpretability. Also, most …

Lectins, and related receptors such as adhesins and toxins, are glycan-binding proteins from
all origins that decipher the glycocode, ie the structural information encoded in the …

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 …

Pan-assay interference compounds (PAINS) are promiscuous compound classes that
produce false positive hits in high-throughput screenings. Yet, the mechanisms of PAINS …