September 2015 Florent Chevillard

SCUBIDOO a free online database exploring

new chemical space

Open Source Pharma, 2nd annual meeting Rauischholzhausen, Germany

Outline

Background Creation of the database A guided tour Outlook

I

II

III

IV

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Challenges in Drug Discovery I - II - III - IV Background

Need of more effective drugs for many diseases*

Efficacy

* Hann M., Med. Chem. Commun. 2011

Less side effects Selectivity

Focus on innovative drugs rather than derivative ones

Novelty

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Challenge in Drug Discovery I - II - III - IV Background

How to address the novelty challenge ?

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Chemical Space I - II - III - IV Background

5

Reduced Chemical Space

Synthesis Products

Bioactive Compounds

In silico Compounds

I - II - III - IV Background

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58 robust chemical reactions *

Tractable Products

Building Blocks

Products from SCUBIDOO

* Hartenfeller et al. J. Chem. Inf. Model. 2011

I - II - III - IV Database

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SCUBIDOO’s size

21 035 460 products

7 805 building blocks

I - II - III - IV Database

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Challenge in Drug Discovery

Does SCUBIDOO offer novelty ?

I - II - III - IV Database

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Novelty ? YES I - II - III - IV Database

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Demo

SCUBIDOO*, a rapid tour

I - II - III - IV Demo

* Chevillard F., Kolb P., J. Chem. Inf. Model. 2015 11

www.kolblab.org/scubidoo I - II - III - IV Demo

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Product I - II - III - IV Demo

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Reactant I - II - III - IV Demo

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Products from a reactant I - II - III - IV Demo

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Future developments

How to improve SCUBIDOO ?

I - II - III - IV Outlook

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Future developments

Info Size Speed

I - II - III - IV Outlook

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Future developments

Info Size Speed

I - II - III - IV Outlook

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Repository of building blocks

(7 805)

(25 000)

21 M products

> 300 M products

SCUBIDOO 1.0

SCUBIDOO 2.0

I - II - III - IV Outlook

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Repository of building blocks

Billions of products SCUBIDOO X.Y

I - II - III - IV Outlook

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Future developments

Info Size Speed

I - II - III - IV Outlook

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Products: add more information I - II - III - IV Outlook

Add prices of BB libraries Idea

Display the price of the products Explore “cheap chemical space”

Results

Prices are not easily shared Challenge

Collaboration with vendors ? Solution

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Future developments

Info Size Speed

I - II - III - IV Outlook

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Speed: could be a bottleneck I - II - III - IV Outlook

Web service on a single workstation Current

Increase of the size of the db More traffic

Challenges

Host the service on AWS EC2 Servers scales according the need

Solution

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Application

How can SCUBIDOO help OSP?

I - II - III - IV Outlook

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Application I - II - III - IV Outlook

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Open innovation approach • Freely accessible database • Million of compounds • Synthesis instructions • Crowdsourcing

Focus on cheap compounds: fail fast, but fail cheap Idea generator

Remerciements

Peter Kolb

Jonathan Cramer Johannes Schiebel Alexander Metz

Timo Krotzky Tobias Wulsdorf Thomas Rickmeyer

+ you for your attention

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Questions ?

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