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Seminar SS 10: Modelling in Drug Development

General Information

Lecturer: PD Dr. Michael Hutter

Dates: Wednesday, June 2 and Wednesday, June 9, 2:15 pm

Place: Building E2.1, room 106

Vorkenntnisse entsprechend dem Umfang des Bachelorstudiums/Knowledge corresponding to the bachelor course 

Preliminary discussion and placement of the topics: Friday, April 16, 03:00 pm, E2 1, room 007

Condition for certification: successful presentation, regular (≥ 75 %) participation.

Maximum number of participants: 8+

study regulations 2006: 7

Here you can find the results.


  1. Hydrogen-Bond Networks in Proteins: assignment, treatment of lone pair electrons of water in the YETI force field and the GRID program, flip of side chains, correcting and optimizing atom positions in crystallographic files, WHATIF.
  2. Prediction Methods for logP: fragment-based and atom type-based additive contributions, correction factors, application of machine learning algorithms e.g. neural networks, various approaches like ClogP, XlogP. How many parameters are required? (June 2)
  3. Quantitative Structure-Activity Relationship: multivariate regression analysis, partial least square, leave one out, cross-validation, stratified testing, boostrapping, t-test, p-values
  4. Classification: machine learning algorithms, neural networks, support vector machines, recursive partitioning, random forests, particle swarms (June 2)
  5. Molecular Descriptors: concepts, 1D, 2D, 3D-descriptors, topological, similarity indices, fingerprints and measurements, CoMFA (June 9)
  6. Encoding Molecular Structures: unique representation of molecules, canonical SMILES, InChI, online-translators, tautomeric structures.
  7. In silico Drug Development: Virtual screening, Lipinski’s rule of five, anti-tragets, pharmacophores, drug-likeness criteria of Oprea, Wendolowski et al., leadlike vs. druglike. (June 9)
  8. Additional topics to be announced.






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