Workshop in advanced in silico drug design

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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

13:00Drug design – intro (Berka)
14:00Databases of small molecules (ZINC), drug representations (Berka)
15:00Properties of biologically active compounds (Fanfrlik)
16:00Biomolecular targets (Lepšík)
17:00Training – target database search (Berka)

Tuesday 2.2.2016

9:00Noncovalent interactions in drug-target binding (Fanfrlík)
10:00Molecular docking intro (Berka)
11:00Training – visualization and simple docking (Berka)
12:30Lunch break
14:00Advanced docking – flexibility, consensus, ensemble docking (Fanfrlík)
15:00Advanced scoring (WaterMap, MM-PBSA, FEP, QM) (Lepšík)
16:00Training – scoring (Lepšík)

Wednesday 3.2.2016

9:00QSAR, ADMET (Berka)
10:00Advanced virtual screening (Fanfrlík)
11:00Future of drug design (Lepšík)

Registration on email:

Invitation poster

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

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