2D Pharmacophore Query Generation

Abstract

Using pharmacophores in virtual screening of large chemical compound libraries proved to be a valuable concept in computer-aided drug design. Traditionally, pharmacophore-based screening is performed in 3D space where crystallized or predicted structures of ligands are superposed and where pharmacophore features are identified and compiled into a 3D pharmacophore model. However, in many cases the structures of the ligands are not known which results in using a 2D pharmacophore model.