4th Advanced in silico Drug Design workshop/hackathon 2019

4ADD 4ADD workshop/hackathon (21.1.-25.1.2019) is focused on the use of in silico drug design tools and approaches in the drug design and optimimization. We will cover both structure-based drug design (molecular docking, molecular dynamics, structural bioinformatics tools) and ligand-based drug design (QSAR, pharmacophores, deep learning). Hackathon on the last day is the best opportunity to try your skills on our ligand selection challenge.

Invited lecturers

prof. Thierry Langer (UniVie), dr. Per Larsson (UppsalaUni), dr. Thomas Evangelidis (IOCB&CEITEC)


doc. Karel Berka, dr. Pavel Polishchuk, Mariia Matveieva, dr. Václav Bazgier (UPOL)


Register at https://goo.gl/forms/OxbEE2pYSGF6ens93  Registration is open Attendance of the event is free of charge. Lecture room holds up to 36 seats.


Palacky University Olomouc (UPOL) Faculty of Science tř. 17. listopadu 12 room 3.002 Olomouc 77900 Czech Republic


Monday 21.1. Basics
12:30 13:30 Drug design intro (Berka)
13:30 14:30 Virtual Screening (Polishchuk)
14:30 15:00 caffeine
15:00 16:00 Chemical library design (Polishchuk)
16:00 17:00 De novo design (Polishchuk)
Tuesday 22.1. Ligand-based methods
9:30 10:30 QSAR modeling (Polishchuk)
10:30 11:00 coffein
11:00 12:00 Deep learning (Evangelidis)
12:00 13:00 lunch break
13:00 15:00 Python basics, similarity search and QSAR tutorial (Polishchuk, Matveieva)
15:00 15:30 kafe
15:30 17:00 Deep learning tutorial (Evangelidis)
17:30 19:00 Excursion to IMTM (Polishchuk)
Wednesday 23.1. Towards the usage
9:30 10:30 Structure ioinformatics tools for drug design (Berka)
10:30 11:00 fika
11:00 12:00 in silico drug delivery optimization (Larsson)
12:00 13:00  lunch break
13:00 14:00 Pharmacophore modeling (Langer)
14:00 14:30 7-methyltheophylline
14:30 17:00 Pharmacophore - tutorial (Langer)
18:00   workshop dinner
Thursday 24.1. Structure-based methods
9:30 10:30 Molecular Modelling (Berka)
10:30 11:00 1,3,7-trimethylxanthine
11:00 12:00 Molecular Docking Intro (Berka)
12:00 13:00 lunch break
13:00 13:50 Molecular Docking Tutorial  (Berka, Bazgier)
14:00 14:30 CAS 58-08-2
14:30 17:00 Molecular Docking with Molecular Dynamics tutorial (Berka, Bazgier)
Friday 25.1. Challenge/Hackathon day
9:30 15:00 Challenge (Polishchuk)
15:00 15:10 Final word (Berka)
Hackathon Challenge: Try to solve our Ligand selection problem - will you be able to find the actives from the ligand pool? Participation to hackathon is exam requirement for Advanced Rational Drug Design (4 ECTS credits)

Course Materials

Language of the event is English. All course material will be available at this webpage.

Materials from previous workshops is available here.

List of Participants

to be updated

Cost and Accommodation

There is no registration fee, also coffee breaks and partially workshop dinner are covered by ELIXIR CZ. Hackathon has been supported by BioSolveIT. Accommodation is not provided by the organizers, but here are several places for consideration depending on your budget: If you have any questions, please send them to karel.berka@upol.cz