title: The design of combinatorial libraries using properties and 3D pharmacophore fingerprints.
abstract: Molecular diversity and similarity methods relevant to drug-receptor interactions are key for the design of combinatorial libraries for lead discovery and optimization. BCUT chemistry-space values for ligands have been used for many diversity-related applications and incorporate receptor-relevant properties such as hydrogen bonding and polarizability. Three-dimensional (3D) multiple-point pharmacophore descriptors (fingerprints) quantify diversity (or similarity) in terms of combinations of three or four functional groups associated with non-covalent ligand-receptor binding. BCUTs and pharmacophore fingerprints have been effectively utilized to design diversity libraries, and also show promise for focused library design.
authors.affiliation: Computer Assisted Drug Design, Structural Biology and ModelingDepartment of Macromolecular Structure and Biopharmaceuticals, Bristol-Myers Squibb Pharmaceutical Research Institute, 06492, Wallingford, CT, USA
authors.forename: B R.
authors.initials: BR
authors.lastname: Beno
authors.forename: J S.
authors.initials: JS
authors.lastname: Mason