Drug Design

(1)

www.isb- sib.org

Contact

info@atelier-drug- design.ch

Drug Design for high school students, high school teachers and the public at large

We have create

a web site - www.atelier-drug-design.ch -

and

workshops for students and the layman

.

Our aim is to introduce, in an engaging and challenging way, concepts such as 3D structure, protein function, diseases and the role played by bioinformatics in drug discovery and development.

What do we propose ?

Blatter Marie-Claude

^1,4

, Daina Antoine

²

, Baillie Gerritsen Vivienne

¹

, Marek Diana

^3,4

, Palagi Patricia M.

⁴

, Xenarios Ioannis

^1,3

, Schwede Torsten

⁵

, Michielin Olivier

²

, Zoete Vincent

²

1 Swiss-Prot group, Geneva, ²Molecular Modeling group, Lausanne, ³Vital-IT group, Lausanne, ⁴Training and Outreach group, ⁵ Computational Structural Biology group, Basel SIB Swiss Institute of Bioinformatics, Switzerland

Funded by the FNS (Agora) and ……

1.

^a

short film

produced with the help of graphic

designers Studio KO introduced the key notions for drug design (protein target, disease, ligand, docking,…)

2.

‘manual docking’ of 3D-printed small molecules into a

3D-printed structure

representing the target protein ‘on scale’

3.

tool embedded into a user friendly interface which allow

to design a new drug in-silico

(Marvin plot), to visualize its docking and to calculate its affinity (score) for the target protein

and compare it with existing drugs (adaptation of SwissDock)

5. pen and pencil activities

to illustrate the concept of fingerprints and Tanimoto coefficient used in molecule similarity search algorithms.

6. manual docking

with a camera system (leap motion), molecular models, video, glossary, etc.

Our workshops allow to design drug candidates for cancer (target BRAF and IDO1) and pain (target COX) treatments. More than 200 participants attended our pilot workshops and became almost

addicted to the activity, painstakingly designing molecules with improved properties when

compared to existing ones. According to the results of our first evaluation (n=35), the participants (over 16 years) really appreciate to use bona fide bioinformatics tools in such activities. The

students interested in sciences for their future studies also appreciate to discover a ‘new professional field’.

The workshops will be proposed by the public labs ‘Chimiscope’ in Geneva and ‘l’Eprouvette’ in Lausanne. When translated in English and German, they will be proposed to all part of

Switzerland and abroad. Are you interested? Contact us!

an adapted version of SwissDock calculates the docking score of the drawn

molecule and compares it with the existing drugs

4.

direct link to tools used

to predict the target of the molecule and its

biochemical properties

(absorbtion, distribution, metabolism and excretion (ADME) (SwissTargetPrediction and SwissADME)

Marvin tool is provided to draw a

new molecule 3D printed COX2 with

its 6 target (non- steroidal anti-

inflammatory drugs)