title: Dual-target virtual screening by pharmacophore elucidation and molecular shape filtering.
abstract: Dual-target inhibitors gained increased attention in the past years. A novel in silico approach was employed for the discovery of dual 5-lipoxygenase/soluble epoxide hydrolase inhibitors. The ligand-based approach uses excessive pharmacophore elucidation and pharmacophore alignment in conjunction with shape-based scoring. The virtual screening results were verified in vitro, leading to nine novel inhibitors including a dual-target compound.
authors.affiliation: Institute of Pharmaceutical Chemistry, Johann Wolfgang Goethe University , Max-von-Laue-Strasse 9, D-60438 Frankfurt am Main, Germany.
authors.forename: Daniel
authors.initials: D
authors.lastname: Moser
authors.affiliation: Institute of Pharmaceutical Chemistry, Johann Wolfgang Goethe University , Max-von-Laue-Strasse 9, D-60438 Frankfurt am Main, Germany.
authors.forename: Joanna M
authors.initials: JM
authors.lastname: Wisniewska
authors.affiliation: Institute of Pharmaceutical Chemistry, Johann Wolfgang Goethe University , Max-von-Laue-Strasse 9, D-60438 Frankfurt am Main, Germany.
authors.forename: Steffen
authors.initials: S
authors.lastname: Hahn
authors.affiliation: Institute of Pharmaceutical Chemistry, Johann Wolfgang Goethe University , Max-von-Laue-Strasse 9, D-60438 Frankfurt am Main, Germany.
authors.forename: Janosch
authors.initials: J
authors.lastname: Achenbach
authors.affiliation: Institute of Pharmaceutical Chemistry, Johann Wolfgang Goethe University , Max-von-Laue-Strasse 9, D-60438 Frankfurt am Main, Germany.
authors.forename: Estel la
authors.initials: El
authors.lastname: Buscató
authors.affiliation: Institute of Pharmaceutical Chemistry, Johann Wolfgang Goethe University , Max-von-Laue-Strasse 9, D-60438 Frankfurt am Main, Germany.
authors.forename: Franca-Maria
authors.initials: FM
authors.lastname: Klingler
authors.affiliation: Institute of Pharmaceutical Chemistry, Johann Wolfgang Goethe University , Max-von-Laue-Strasse 9, D-60438 Frankfurt am Main, Germany.
authors.forename: Bettina
authors.initials: B
authors.lastname: Hofmann
authors.affiliation: Institute of Pharmaceutical Chemistry, Johann Wolfgang Goethe University , Max-von-Laue-Strasse 9, D-60438 Frankfurt am Main, Germany.
authors.forename: Dieter
authors.initials: D
authors.lastname: Steinhilber
authors.affiliation: Institute of Pharmaceutical Chemistry, Johann Wolfgang Goethe University , Max-von-Laue-Strasse 9, D-60438 Frankfurt am Main, Germany.
authors.forename: Ewgenij
authors.initials: E
authors.lastname: Proschak
keywords: computational chemistry; drug design; pharmaceutical chemistry; virtual screening