Telephone conference: Thursday, 28.10.2004, 10am

Niklas, Rebecca, Stefan

1. Priority list: Which target first?

   most interesting: thrombin, fXa

   further interesting: fVII, uPA

   anti-target and reference: trypsin

   (high specificity for thrombin and fXa, but not for trypsin)

2. Differences between bovine and human trypsin? Which protein is used for inhouse experiments?

   The binding measurements were done for human trypsin, but more data are available for bovine trypsin.

3. Should we use just the small molecules from Katz et al. or other inhibitors, too?

   Also the ligands from Bohm, Stuerzebecher, Klebe (J. Med. Chem. 1999, 42(3):458-477) are highly interested. These ligands are interacting with further substrate specificity sites (S1-3).

4. Ki from papers? Are they comperable to inhouse data?

   Will be checked by Niklas.

5. Mistakes in SD files (mistakes in smile; deltaG and netcharge are missing)?

   Will be checked by Niklas.

   Problems and mistakes in complex structures and electron density maps will be marked by Stefan in the report for later using.

6. Creating a database? (- Andreas Wiedemann; - M.Gilson, Maryland)
   tagged SDfiles - UNIX - select compounds(the best way to create a database is using SDfiles)

   Tools will be checked:
   for visualisation: CACTVS, openeye
   for docking: GOLD, ICMlite
   

7. Confidence: Are discussions with Bode, Huber, Stuerzebecher, Klebe possible? Project discription on EML webpage?

   The boss of GSI CompChem AZ Mlndal has to decide this.