Michael Alvers, Transinsight, DE (Fortissimo)

Dr. Michael R. Alvers, CEO Transinsight

Transinsight GmbH

Transinsight GmbH, Germany, CoordinatorHarokopio University of Athens, GreeceTechnische Universität Dresden, GermanyUniversity of Edinburgh - HPC provider

Drug-Target Binding Simulations (508)

Copyright 2016 Members of the Fortissimo Consortium 2

Drug-target binding – why is this interesting?


Motivation

Bioinformatics: Practically enable ultra-high-throughput pairwise molecule-ligand comparison for smart drug development …


Drug discovery needs the cloud and HPC

• Structure comparison with Ligand RMSD:• 30,000 public unique protein structures,• 1 – 2 Million Proteins in human,• 450 Mio pairwise comparisons,• 70 CPU years.

en.wikipedia.org/w

iki/Root-mean-square_deviation_of_atom

ic_positions


With Fortissimo

3 Month!


Benefits

Simply being able to do things which were not possible before!


Benefits in detail

• Fortissimo enables bioinformatics to• predict novel drug targets,• predict negative side effects,• predict positive side effects,

what is called drug repositioning,• predict novel drugs.

• Benefits for customers:• SMEs without own HPC infrastructure,• Universities and related,• Research focused hospitals.


Example Drug repositioning

• Chemotherapy is a multi billion market• Cancer cells get resisted against chemotherapy• BVDU - a known herpes medication - reduces ability to

resist• BVDU failed in phase 2/3

• Using Fortissimo technology wefound molecules fitting in the same pocket!


Results achieved

• Again, now we have scalable “tools” to do things not possible before.

• We created a framework on which we can build.

• My team is now up and running for HPC. Estimated 80% is framework, 20% is algorithm.

• Most important we can save our customers a lot of money and time. Plus potential upside of discovery!

1. Molecule-ligand matching*.

2. General text-mining based on www.GoPubMed.com.

3. Endpoint search in alternatives for animal trials based on www.Go3R.org.

4. Particle tracking based on www.kalaimoscope.com.

5. Gravity and magnetics modeling based on www.potentialGS.com.


Business Roadmap

* also based on www.projects.biotec.tu-dresden.de/gogene/gogene/

Assumptions• Based on 10 years of experience in the fields,

• Internal Survey at Transinsight,

• Group of students at the TUD did also analysis,

• Numbers in sold “units”,

• Market trends are not taken into account,

• New technologies (like e.g. deep learning) are not taken into account.


Rough estimate for revenue increase

• Based on existing customers• 50% go for new plug-ins• 10% cost of product price• Results in 5% revenue increase (const.

revenue flow)

• 10% customers base growth• 80% go for the new technologies• 2% revenue increase

• New technologies like RAIN can result optimistically in 3% revenue increase


10%

"Prediction is very difficult, especially if it's about the future."

Nils BohrNobel laureate in Physics


15

PLANIN

G IS CRUISIAL

… there is only hard work and Evolution!

1969


Clément Ader 9th of October 1890 50 m / 20 cm

Patent drawings of Clement Ader's Éole.

Danke!

THANKS!Educational efforts?


Athens and TUD

• Contributions• They implemented and adapted the code to run on the

fortissimo infrastructure. • They ran and tested the service. • They are both experts in optimizing distributed algorithms

and data structures. They implemented the distributed version and speeded it up 5 to 10 fold on to of HPC.

• Benefit: • They both know now the procedure how to do that and

could use the service in principle.predetermined breaking point

Strength• very wide product portfolio (of now 5 products) - allows for diversification• more than 10 years experience and close customer contacts - allows for easy market reach• very good reputation when it comes to quality and reliability - good brands

Weaknesses• As a rather small company our marketing capability is limited, bringing the message to

customers• Bringing developments of Fortissimo to 5 different products is a challenge

Opportunities• Increasing revenue by 10% (see below detailed discussion)• Having a big advantage over competitors - to our knowledge no other company offers HPC

services directly integrated in their products• Extend visibility in the market and become recognized also in the field of HPC (beyond cloud

services)

Threats• New technology could partly take over e.g. text-mining at all. Deep learning (DL) is growing

rapidly. On the other hand DL could also help to a) create ontologies more and more automatically and b) help to improve matching even more.

SWOT


Michael Alvers, Transinsight, DE (Fortissimo)

Small Business & Entrepreneurship

Transcript of Michael Alvers, Transinsight, DE (Fortissimo)