Virtual screening has been widely used in the drug discovery process. Ligand-based virtual
screening (LBVS) methods compare a library of compounds with a known active ligand. Two …

Cyclic peptides are a promising class of bioactive molecules potentially capable of
modulating “difficult” targets, such as protein–protein interactions. Cyclic peptides have long …

Background Tools to explore large compound databases in search for analogs of query
molecules provide a strategically important support in drug discovery to help identify …

Motivation Using molecular similarity to discover bioactive small molecules with novel
chemical scaffolds can be computationally demanding. We describe Ultra-fast Shape …

Protein–protein and protein–peptide interactions are responsible for the vast majority of
biological functions in vivo, but targeting these interactions with small molecules has …

Motivation With the rapid increase of the structural data of biomolecular complexes, novel
structural analysis methods have to be devised with high-throughput capacity to handle …

Among the computational methods fostering the enticing drug discovery enterprise, those
based on ligand structure alone have become very popular nowadays because they are fast …

Computer-Aided Drug Discovery and Protein-Ligand Docking Computer-Aided Drug Discovery
and Protein-Ligand Docking Abstract Developing a new drug costs up to US$2.6B and 13.5 …