Chemoinformatics techniques were originally developed for the construction and searching of large archives of chemical structures but they were soon applied to problems in drug discovery and are now playing an increasingly important role in many additional areas of chemistry. This Special Issue contains seven original research articles and four review articles that provide an introduction to several aspects of this rapidly developing field.
Keywords: chemoinformatics; docking; force-field parameter; ligand-based virtual screening; molecular dynamics; molecular similarity; pharmacophore; structure-activity relationships; virtual screening.