Resources & Services

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Capabilities Include:

Screening data

  • Analysis and interpretation of small molecule high‐throughput screening data
  • Analysis / visualization of structure activity relationships (SAR)
  • Guidance to follow‐up on experimental screening results

Ligand‐based methods

  • Development and interpretation of small molecule activity and small molecule property data (model‐based, model free, statistical and non‐statistical); QSAR QSPR
  • Computation / prediction of physicochemical properties and numerous chemical andphysicochemical descriptors (e.g. Lipinski, ADME, lead‐likeness, pKa, membrane permeability, toxicity flags; topological, geometric, electronic, pharmacophoric properties)
  • Virtual screening / prioritization of commercially available compounds
  • Development pharmacophore models, pharmacophore elucidation, and pharmacophore-based virtual screening

Diversity / virtual libraries

  • Generation and screening of (chemically feasible) virtual libraries
  • Design of focused screening libraries
  • Diversity analysis and visualization of compound libraries

Structure‐based methods

  • Prediction, analysis and characterization of small‐molecule protein interactions (docking (illustrated at right), binding energies, interaction features)
  • Development and optimization of protein structure models (homology modeling, molecularmechanics)
  • Molecular modeling (force fields, small molecule and protein structure minimization,conformer analysis, dynamics)


Please contact Stephan Schürer ( for details.

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