Advanced in silico drug design (ADD)

Advanced in silico drug design workshop is focused on the use of in silico drug design tools and approaches. We will cover both structure-based drug design (molecular docking, structural bioinformatics tools) and ligand-based drug design (QSAR, pharmacophores)


ELIXIR-CZ Karel Berka (UPOL), Pavel Polishchuk (UPOL), Jindřich Fanfrlík (UOCHB AV ČR), Martin Lepšík (UOCHB AV ČR)


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Final program

13:00-18:00  Monday 30.1.2017 - basics
13:00 Drug design - introduction   (Berka)
14:00 Properties of biologically active compounds  (Fanfrlík)
15:00 Chemical_libraries (Polishchuk)
16:00 Structural bioinformatics tools and databases  (Berka)
17:00 Noncovalent interactions  (Fanfrlík)
8:30-18:00  Tuesday 31.1.2017 - molecular docking
8:30 Molecular vs. Quantum mechanics - basics  (Lepšík)
9:30 Molecular docking - intro (Berka)
10:30 Molecular docking - tutorial  (Berka)
12:00  Lunch break
13:00 Advanced docking + virtual screening (Fanfrlík)
14:00 Molecular dynamics and advanced scoring (Lepšík)
15:00 Advanced molecular docking - tutorial (Lepšík, Fanfrlík)
8:30-15:30 Wednesday 1.2.2017 - Ligand-based methods
8:30 Ligand-based methods (QSAR and Pharmacophore) (Polishchuk)
10:00 QSAR - tutorial (see below) with molecules in logBB.sdf within Jupyter Notebook or in  SPCI (Polishchuk)
12:00 Lunch break
13:00 LigandScout Pharmacophore - tutorial (Polishchuk)
15:30 Final word (Berka)

Links to tutorial programs

Docking QSAR Pharmacophore

Links to Databases:

Small molecules:  Targets:

Lectures from previous event (2016):

Previous Trainings (2016):