3rd Advanced in silico Drug Design workshop/hackathon 2018

3rd Advanced in silico Drug Design workshop/hackathon 2018 3ADD workshop/hackathon (23.1.-26.1.2018) 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). Hackathon on the last day is the best opportunity to try your skills eitheir on our challenge or to gather expert opinion on your own drug design problem.

Lecturers

doc. Karel Berka, dr. Pavel Polishchuk, dr. Jana Vrbková (UPOL)

Invited lecturers

prof. Thierry Langer (UniVie), dr. Martin Lepšík (UOCHB AV ČR)

Registration

Register at https://goo.gl/forms/wyJVRg7oZCQJyAK63 Registration is closed Attendance of the event is free of charge. Lecture room holds up to 36 seats.

Venue

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

Program

Tuesday 23.01. Basics
12:30 13:20 Drug design intro (Berka)
13:30 14:20 Virtual_Screening (Polishchuk)
14:30 15:20 Statistical learning (Vrbková)
15:20 16:00 caffeine
16:00 16:50 Chemical library design (Polishchuk)
17:00 17:50 Structural_Bioinformatics tools (Berka)
Wednesday 24.01. Structure-based methods
8:30 9:20 Molecular Modelling - basics (Berka)
9:30 10:20 Molecular Docking intro (Berka)
10:20 10:40 coffein
10:40 12:00 Molecular Docking tutorial (Berka)
12:00 13:00 lunch break
13:00 13:50 Advanced docking (Lepšík)
14:00 14:50 Advanced scoring and Molecular Dynamics (Lepšík)
14:50 15:30 7-methyltheophylline
15:30 18:00 Advanced molecular docking - tutorial (Lepšík)
Thursday 25.01. Ligand-based methods
8:30 9:30 QSAR modeling (Polishchuk)
9:30 9:50 1,3,7-trimethylxanthine
9:50 12:00 QSAR with RDKIT tutorial (zip) (Polishchuk)
12:00 13:00 lunch break
13:00 13:50 Pharmacophores (Langer)
14:00 14:20 1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
14:20 17:00 Pharmacophores - Ligand Scout Tutorial-Cards, files) (Langer)
18:00   workshop dinner
Friday 26.01. Challenge/Hackathon day
8:30 14:30 Challenge (Polishchuk)
14:30 15:00 Final word (Berka)
Challenge: Either bring your own drug design problem (BYODD) or try to solve our Ligand selection problem - will you be able to find the actives from the ligand pool? Link to challenge description. 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 http://fch.upol.cz/vyuka/pokrocily-racionalni-navrh-leciv-add/

List of Participants

Name Surname Institute State
Václav Bazgier Palacky U, Olomouc CZ
Marie-Pierre Dreanic GSK/U Strathclyde UK
Thomas Evangelidis CEITEC, Brno CZ
Christos Feidakis Charles U, Prague CZ
Adéla Gottwaldová Palacký U, Olomouc CZ
Štěpán  Helmer Palacký U, Olomouc CZ
Adéla Hýlová Palacký U, Olomouc CZ
Jakub Juračka Palacký U, Olomouc CZ
Teresė Kondrotaitė Palacky U, Olomouc CZ
Pavlína Koščová Brno U Technology CZ
Anna Kryshchyshyn Danylo Halytsky Lviv National Medical U UA
Maxim Kulinsky Bogatsky Physico-Chemical Inst.  UA
Maria Matveieva Palacky U, Olomouc CZ
Michaela Melikova U Hradec Kralove CZ
Olena Mokshyna U Strasbourg / Bogatsky Physico-Chemical Inst.  FR/UA
Anja Muzdalo Max Planck Inst Colloids and Interfaces, U Potsdam GE
Veronika Navrátilová Palacký U, Olomouc CZ
Sudeep Roy Brno U Technology CZ
Dariya Samofalova Life Chemicals Inc. CA/GE/UA
Sambhare Susmit Palacký U, Olomouc CZ
Martin Šrejber Palacký U, Olomouc CZ
Dávid Švec Palacký U, Olomouc CZ
Mikhail Volkov M.V.Lomonosov Moscow State U RU
Petr Voňka Palacký U, Olomouc CZ

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 Life Chemicals. 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