Drug Identification/Medicinal Chemistry

We offer services in drug synthesis, in silico drug design, virtual screening, fragment-based screening and pharmacological characterization of lead structures on molecular and cellular levels.

Medicinal chemistry

  • COX inhibitor2
  • 5-Lipoxygenase inhibitors
  • LTA4 hydrolase inhibitors
  • Dual 5-lipoxygenase/ soluble epoxide hydrolase inhibitors
  • PPAR and FXR ligands
  • g-secretase inhibitors
  • Multitarget inhibitors

In silico Drug Design

  • Ligand based virtual screening (pharmacophore, shape-based, 2D methods)
  • Structure based virtual screening (docking studies)
  • QSA analysis
  • Computer-based design of focused compound libraries

Analytical characterization         

  • NMR, LC-MS

Target identification

  • Target fishing
  • Proteomics and SNP analysis
  • Reporter gene assays
  • Signal transduction
  • Enzyme assays

Selected Publications

Roos J, Grösch S, Werz O, Schröder P, Ziegler S, Fulda S, Paulus P, Urbschat A, Kühn B, Maucher I, Fettel J, Vorup-Jensen T, Piesche M, Matrone C, Steinhilber D, Parnham MJ, Maier TJ. (2016) Regulation of tumorigenic Wnt signaling by cyclooxygenase-2, 5-lipoxygenase and their pharmacological inhibitors: A basis for novel drugs targeting cancer cells? Pharmacol Ther. 157:43-64.

Achenbach J, Klingler FM, Blöcher R, Moser D, Häfner AK, Rödl CB, Kretschmer S, Krüger B, Löhr F, Stark H, Hofmann B, Steinhilber D, Proschak E. Exploring the chemical space of multitarget ligands using aligned self-organizing maps (2013) ACS Med Chem Lett. 4(12):1169-72

Meirer K, Steinhilber D, Proschak E. Inhibitors of the arachidonic acid cascade: interfering with multiple pathways (2014) Basic Clin Pharmacol Toxicol. 114(1):83-91

Laufer S, Holzgrabe U, Steinhilber D. Drug discovery: a modern decathlon. Angew Chem Int Ed Engl. 52(15):4072-6.

Moser D, Wisniewska JM, Hahn S, Achenbach J, Buscató El, Klingler FM, Hofmann B, Steinhilber D, Proschak E. Dual-target virtual screening by pharmacophore elucidation and molecular shape filtering (2012) ACS Med Chem Lett. 3(2):155-8

Weber J, Achenbach J, Moser D, Proschak E. VAMMPIRE: a matched molecular pairs database for structure-based drug design and optimization (2013) J Med Chem. 56(12):5203-7

Weber J, Achenbach J, Moser D, Proschak E. VAMMPIRE-LORD: a web server for straightforward lead optimization using matched molecular pairs (2015) J Chem Inf Model. 55(2):207-13