Workshop in advanced in silico drug design

Short ELIXIR CZ workshop about in silico drug design.
  • What Workshop
  • When Feb 01, 2016 01:00 PM to Feb 03, 2016 12:00 PM (Europe/Prague / UTC100)
  • Where PřF UP Olomouc
  • Contact Name
  • Web Visit external website
  • Add event to calendar iCal

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

Invitation poster

Note: Dates at poster were postponed to 1st - 3rd February 2016 due to health issue of one of the organizers.