Workshop in advanced in silico drug design

from to
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

Invitation poster

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

Upcoming Events