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Events Short ELIXIR CZ workshop about in silico drug design.
- Karel Berka
- Jindřich Fanfrlík
- Martin Lepšík
Program (KFC/ADD – 4 ECTS credits)
Monday 1.2.2016
13:00 Drug design – intro (Berka)
14:00 Databases of small molecules (ZINC), drug representations (Berka)
15:00 Properties of biologically active compounds (Fanfrlik)
16:00 Biomolecular targets (Lepšík)
17:00 Training – target database search (Berka)
Tuesday 2.2.2016
9:00 Noncovalent interactions in drug-target binding (Fanfrlík)
10:00 Molecular docking intro (Berka)
11:00 Training – visualization and simple docking (Berka)
12:30 Lunch break
14:00 Advanced docking – flexibility, consensus, ensemble docking (Fanfrlík)
15:00 Advanced scoring (WaterMap, MM-PBSA, FEP, QM) (Lepšík)
16:00 Training – scoring (Lepšík)
Wednesday 3.2.2016
9:00 QSAR, ADMET (Berka)
10:00 Advanced virtual screening (Fanfrlík)
11:00 Future of drug design (Lepšík)
Registration on email: karel.berka@upol.cz
Note: Dates at poster were postponed to 1st – 3rd February 2016 due to health issue of one of the organizers.