Fingerprints and Pharmacophores

Abstract

Fingerprints and pharmacophores are amongst the most fundamental and widely used methods in cheminformatics and virtual screening. Fingerprints can describe molecular structures and their properties in a bit string, making them powerful and versatile analysis and screening tools. Pharmacophore models are 3D representations of a compound’s chemical functionalities that are essential for specific biological activity. This entry describes the two approaches, their applications and gives an outlook on future developments in the field.