1.
www.ai-indrugdiscovery.com
register online or fax your registration to +44 (0) 870 9090 712
or call +44 (0) 870 9090 711
sMi Pharma
#sMiDrugdiscovery
CONFERENCE:
16TH-17TH
WORKSHOP: 18TH
MAR
2020
Copthorne Tara Hotel, London, UK
SMi Group Proudly Presents the inaugural conference…
AI in Drug
Discovery
regIsTer By 29TH noveMBer AnD sAve £400
regIsTer By 13TH DeceMBer AnD sAve £200
regIsTer By 31sT JAnuAry AnD sAve £100
Leveraging Machine Learning –
discovery to the next level!
PLus one InTerAcTIve HALF DAy PosT-conFerence WorKsHoP
WeDnesDAy 18TH MArcH, coPTHorne TArA HoTeL, LonDon, uK
Practical application of predictive properties in drug design
Workshop Leader: robert young, Blue Burgundy Ltd.
08.30 - 12.30
2020 FeATureD HIgHLIgHTs:
• Explore how lead scientists from 10 big pharma
apply machine learning methods to fast-track
de novo design, synthesis and ADME toxicity
predictions in aid of drug discovery
• Listen to a panel discussion on the “AI
paradigm shift – is it just a hype?” to find out
what key opinion leaders think about the
potential of AI for the future
• Discover the unique approach using the AI-led
Benevolent Platform® deploys for re-imagining
the full discovery pipeline using AI
• Deep dive into the latest case-studies from
AstraZeneca exploring their strategies to
integrating AI into drug design
cHAIrs For 2020:
Darren green, Director of Molecular Design,
gsK
Alexander Hillisch, VP, Head of Computational Molecular
Design, Bayer
Key sPeAKers For 2020:
• Christian Tyrchan, Associate Director-Computational Chemistry,
AstraZeneca sweden
• Friedemann Schmidt, Head of Computational and Systems
Toxicology, Sanofi Germany
• Friedrich Rippmann, Director, Global Computational
Chemistry & Biology, Merck
• Willem van Hoorn, Chief Decision Scientist, exscientia Ltd
• Tobias Gabriel, Head, External Science & Drug Discovery,
novartis germany
• Bryn-Williams Jones, Director of Exploratory Research,
Benevolent AI

2.
AI in Drug Discovery
Day one | Monday 16th March 2020 www.ai-indrugdiscovery.com
8.30 registration & coffee
9.00 chair’s opening remarks
Alexander Hillisch, vP, Head of Computational Molecular Design,
Bayer
THe AI PArADIgM sHIFT
oPenIng ADDress
9.10 Where is the Drug Discovery field heading in 2020? – an industry
outlook
• Reviewing the challenges for pharmaceutical R&D
• Highlighting the opportunities for machine learning
• Showing examples of progress
• Discussing obstacles that need to be overcome
stephen Pickett, Scientific Director – Computational Sciences, gsK
AsTrAZenecA sPoTLIgHT
9.50 Integration of AI in drug design: strategies and challenges
• Augmented Drug Design is here
• Application of AI in Drug Design
• Case studies from AstraZeneca
• Future outlook: Drugs in days?
christian Tyrchan, Associate Director-Computational Chemistry,
AstraZeneca sweden
10.30 Morning coffee
AsTrAZenecA sPoTLIgHT
11.00 AI in Drug safety and Metabolism
• Machine Learning and Deep Learning are now
commonplace in drug discovery
• There is great value in property and activity predictions
available at the point of design
• We will compare the performance of newer AI methods
on real world data
• AI is used to enhance many safety outcome measures
graham smith, Team Leader, Data Science and Artificial
Intelligence, AstraZeneca uK
11.40 Chemists and computers in harmony: how to surf the wave?
• Drug Discovery is a game of establishing facts, recognising
patterns and following principles.
• A chemist’s eyes, skill and experience can be augmented by
good design and prediction.
• Don’t place your faith in models or models of models; treat/
interpret data with caution.
• Compound quality is a destination not a journey.
robert young, Principal, Blue Burgundy (Drug Discovery consulting) Ltd
12.20 networking Lunch
PAneL DIscussIon
1.20 The AI paradigm shift – is it just a hype?
Artificial intelligence promises to accelerate the
drug discovery process and reduce costs, and
opportunities to apply ML occur in all stages of drug discovery.
Examples include target validation, prospective analysis of
chemical reactivity, facilitating the rapid identification of
compounds, identification of prognostic biomarkers and analysis
of digital pathology data in clinical trials.
Recently, multi-objective de novo design, more recently referred
to as generative chemistry, has had a resurgence of interest.
Deep generative models are machine learning techniques
that use neural networks to produce new data objects and
promise to revolutionize the design-make-test-analyse cycle and
dramatically improve research productivity.
• How broadly are these models applied and where do they
maximally impact productivity today and in the near future?
Panel Moderator: Tobias gabriel, Head, External Science & Drug
Discovery, novartis
Panellists: Ben Tehan, Director, oMass Therapeutics
christian richardson, Lead Scientist, Domainex
christian Tyrchan, Associate Director-Computational Chemistry,
AstraZeneca sweden
graham smith, Team Leader, Data Science and Artificial
Intelligence, AstraZeneca uK
AI APPLIcATIons In THe DIscovery PIPeLIne
2.00 Artificial intelligence in compound design
• Artificial intelligence and machine learning offer significant
potential for compound optimization
• Artificial intelligence can systematically exploit available data
for compound design by property prediction
• Different machine learning approaches will be compared
• AI-based de novo design will be discussed
gerhard Hessler, Head of Synthetic Molecular Design, Sanofi
germany
2.40 Leveraging Machine Learning for in silico ADMeT Prediction
• Multiparameter optimization and virtual compounds
• Overview of ADMET models
• The machine learning triade: data, descriptors, algorithms
• ADMET modeling strategy
• Selected examples of ADMET models and their application in
projects
Alexander Hillisch, vP, Head of Computational Molecular Design,
Bayer
3.20 Afternoon Tea
3.50 Deep / Machine Learning in early Drug safety Assessment
• This talk will be outlining the potential of Machine Learning
applications for toxicological profiling
• We will describe a Deep Learning framework implemented and
broadly validated in support of drug research projects.
• Multitask”-DNNs can be tweaked to describe multiple endpoints
simultaneously in a single framework, further improving the
performance of individual models.
• Typical applications are the early identification of drug liabilities,
and contribution to understanding of liabilities, such as safety
pharmacology, hepatobiliary metabolic toxicity; off-target
mediated clastogenicity; pre-/clinical photosafety.
Friedemann schmidt, Head of Computational and Systems
Toxicology, Sanofi Germany
4.30 Applications of AI/ML approaches in drug discovery and
development
• Overview of AI/ML applications across the drug discovery &
development value chain
• Case studies
• Future outlook
vishal sahni, Director Discovery Research, MsD
5.10 How does AI enable for the Prediction of Favorable chemical
Synthesis Routes?
• Addressing the need for AI-enabled methods in exploring more
favorable reaction routes for drug synthesis
• Exploiting the role of AI in understanding what can and cannot
be synthesized
• Explaining the step-by-step process of using Machine Learning
and Deep Learning for predicting chemical assembly
• Highlighting future strategies of employing AI for improved
chemical assembly
govinda Bishetti, Head of Computational Chemistry, Biogen
5.50 chair’s closing remarks and close of Day one
sPonsorsHIP AnD eXHIBITIon oPPorTunITIes
sMi offer sponsorship, exhibition, advertising and branding packages, uniquely tailored to complement your company’s marketing strategy. Prime
networking opportunities exist to entertain, enhance and expand your client base within the context of an independent discussion specific to your industry.
Should you wish to join the increasing number of companies benefiting from sponsoring our conferences please call:
Alia Malick on +44 (0) 20 7827 6168 or email: amalick@smi-online.co.uk
supported by:
register online at www.ai-indrugdiscovery.com

3.
AI in Drug Discovery
www.ai-indrugdiscovery.com Day Two | Tuesday 17th March 2020
MArKeTIng PArTnersHIP oPPorTunITIes
SMi Group is offering companies the opportunity to partner on our dedicated events in order to help raise your company profile,
add value, create awareness of your products/services to our key audience within the pharmaceutical industry. Interested in partnering?
contact Jinna sidhu, sMi Marketing on +44 (0) 207 827 6088 or email: hsidhu@smi-online.co.uk
8.30 registration & coffee
9.00 chair’s opening remarks
Darren green, Director of Molecular Design, gsK
DATA AT THe HeArT oF AI
oPenIng ADDress
9.10 5 years down the AI road in Discovery: challenges encountered
(e.g. data!) and benefits achieved
• >300 Predictive Models generated, by Machine Learning,
including Deep Learning
• Data collection and curation is central to quality models
(garbage in, garbage out)
• Major interface development necessary for making models
used by all scientists
• AI-based generation of novel molecules meeting predefined
requirements becomes a reality
Friedrich rippmann, Director, Global Computational Chemistry
& Biology, Merck
9.50 Data quality, scale and organisation for machine learning in the
life sciences
• An overview of the data landscape in drug discovery
& development
• What do we mean by “data quality” and what is the current
state-of-the art?
• What are the future opportunities that will help drive machine
learning and AI?
• What should we do now to address these opportunities?
Andrew Leach, Head of Chemistry Services, eMBL-eBI
10.30 Morning coffee
11.00 Drug Discovery Data for AI
• The need for speed and agility in data provisioning
• Strategies to rapidly index and curate data on demand
• Automated curation and data validation approaches
• Examples of application to AI drug optimisation
John overington, Chief Informatics Officer, Medicines Discovery
catapult
11.40 Artificial Intelligence in Drug Discovery – Opportunities and Pitfalls
• Chemical and Biological Data – quantity, quality, and
predictive value in discovery and safety
• Life science data is not black and white – why ‘AI in drug
discovery’ is not trivial
• Using data in drug discovery: Case studies from repurposing,
discovery and safety
Andreas Bender, Group leader for Data-Driven Drug Discovery,
university of cambridge
12.20 networking Lunch
unIQue APProAcHes oF usIng AI For Drug DIscovery
1.20 Drug discovery, strategic thinking and the centaur chemist
• Trajectory of hit to candidate is the most expensive part
of drug discovery
• Exscientia has successfully combined AI tech with human
strategic thinking into the Centaur Chemist(TM)
• The Centaur ChemistTM has delivered multiple clinical
candidates in less than a year
Willem van Hoorn, Chief Decision Scientist, exscientia Ltd
2.00 Integrating Artificial Intelligence and Fragment-Based Drug
Discovery
• AI methodology for generating ultra-fast, near-QM quality
electrostatic potential (ESP) surfaces
• Use of AI to learn from 20 years of fragment screening
campaigns at Astex
• Other examples of integrating AI technology into Astex
fragment-based drug discovery platform
Marcel verdonk, Senior Director, Computational Chemistry,
Astex Pharmaceuticals
2.40 How AI is revolutionising drug discovery and development
• Outlining the hurdles of bringing a new medicine to market;
10+ years, $2.5bn spent, 90% likelihood of failure
• Overview of The Benevolent Platform® which is used by our
scientists and technologists
• Finding new ways to treat disease
• Improving the efficacy and lowering the development time
and costs of new treatments
Bryn-Williams Jones, Director of Exploratory Research,
Benevolent AI
3.20 Afternoon Tea
cAse sTuDy
3.50 Deep Learning Applied to Ligand-Based De
novo Design: A real Life Lead optimization case study
• Introduction to AI in chemistry and rug design in particular
• Generative AI applied to de novo drug design
• Presentation of a real life LO project solved with our approach
(11 endpoints)
• Some perspectives on AI in chemistry and future developments
Quentin Perron, Co-founder and CSO, Iktos
4.30 network-Driven drug discovery
• Conceptual foundations of a practical, in silico approach to
early drug discovery based on modelling biological processes
as networks and looking for agents able to perturb those
networks
• Details of the informatics platform implementing the network-
driven approach based on the integration of multiple data
sources combined with network analytics
• Successful validation via multiple discovery projects across a
range of indications and biological mechanisms
Jonny Wray, Head of Discovery Informatics, e-Therapeutics
5.20 Accelerating treatments for rare diseases
• Introduction to HealNet: end-to-end AI-driven platform for drug
repurposing
• Machine Learning as the key to scale up the discovery process
• Use case study – discovering novel treatments for Fragile X
Syndrome
Andrea Pierleoni, Head of Artificial Intelligence, Healx
5.50 chair’s closing remarks and close of Day one
Alternatively fax your registration to +44 (0)870 9090 712 or call +44 (0)870 9090 711
supported by:

4.
JAnuAry 2020
Pre-Filled syringes uK
15th - 16th January 2020, London, UK
Pharmaceutical Microbiology uK
20th - 21st January 2020, London, UK
Disruptive Technologies in Pharma
20th - 21st January 2020, London, UK
FeBruAry 2020
Parallel Trade
4th - 5th February 2020, London, UK
3D cell culture
19th - 20th February 2020, London, UK
rnA Therapeutics
19th - 20th February 2020, London, UK
MArcH 2020
superbugs & superdrugs 2020
30th - 31st March 2020, London, UK
Artificial Intelligence in Drug Discovery
16th - 17th March 2020, London, UK
APrIL 2020
Pre-Filled syringes east coast
27th - 28th April 2020, Boston, USA
Pharmaceutical Microbiology east coast
29th - 30th April 2020, Boston, USA
MAy 2020
Pain Therapeutics
11th - 12th May 2020, London, UK
Highly Potent Active Pharmaceutical Ingredients
11th - 12th May 2020, London, UK
Injectable Drug Delivery
13th - 14th May 2020
London, UK
June 2020
Aseptic Processing
3rd - 4th June 2020, London, UK
Pre-Filled syringes West coast
15th - 16th June 2020, San Diego, USA
Microbiology West coast
18th - 19th June 2020, San Diego, USA
Pharmaceutical cleanroom Technology
West coast
(TBC)
San Diego, USA
sMi PHArMAceuTIcAL
evenT PLAnner 2020
sPonsorsHIP AnD eXHIBITIon oPPorTunITIes
sMi offer sponsorship, exhibition, advertising
and branding packages, uniquely tailored to
complement your company’s marketing strategy.
Prime networking opportunities exist to entertain,
enhance and expand your client base within the
context of an independent discussion
specific to your industry. Should you wish to join the
increasing number of companies benefiting from
sponsoring our conferences please call:
Alia Malick on +44 (0) 20 7827 6168 or email:
amalick@smi-online.co.uk

5.
Practical application of predictive
properties in drug design
HALF-DAy PosT-conFerence WorKsHoP
Wednesday 18th March 2020
08.30 - 12.30
copthorne Tara Hotel, London, uK
Workshop Leader:
robert young, Blue Burgundy Ltd
overview:
• Examples of successful employment of predictive methods
in the design of better molecules.
• What are the properties that matter and how well are they
predicted?
• What are the implications and risks of sub-optimal
molecules?
• How can you quantify progress and design by
multiparameter optimisation?
Why you should attend?
• Better understand how machine and chemist can work
together to achieve the best discovery results
• Understand challenges from both the machine and
scientist point of view with the guidance of an expert with
30 years’ experience in medicinal chemistry with much
experience in property- and structure-based design
• Gain an appreciation of the current strengths and pitfalls
• Enable better decision making in your work
Programme:
8.30 registration and coffee
9.00 opening remarks
9.10 optimizing the application of predictive methods
for improving drug design – the machine side of
things
• Exploring how machine and scientist can work
together to achieve best results
• Deep dive into currently available methods and
where can they be integrated into the drug
design process
• Reviewing successful employments of predictive
methods into drug design – what can we learn
from the past and where will things develop in
future?
• Working through industry examples to reveal
predictive methods’ strengths and pitfalls
10.30 Morning coffee
11.00 optimizing the application of predictive methods for
improving drug design – the scientist side of things
• Understanding what the key properties are the
impact of the ones that really matter
• Comparing traditional prediction methods vs
machine-enabled methods – on the way to an
optimal balance
• Assessing the risks of sub-optimal molecules
• How can progress be quantified?
11.50 closing remarks
12.00 end of Workshop
About the workshop leader
rob young joined Wellcome on Valentine’s day 1990, after
completing his undergraduate and D.Phil studies at University
of Oxford and Post Doc at Ben May Institute, University of
Chicago. His industrial career navigated many changes,
mergers and acquisitions, charting significant contributions to
six development candidates before moving to early stage
discovery.
Productive partnership with Alan Hill (Physical Properties)
culminated in the establishment of Chrom logD and PFI
as GSK standards. Author/inventor on approaching 100
publications/ patent applications and visiting Professor,
University of St Andrews.
Rob took early retirement from GSK in July 2019 and set up
Blue Burgundy Consulting.
Blue Burgundy Ltd
Blue Burgundy Drug Discovery Consulting was set up when
Rob Young took early retirement from GSK in 2019. The aims
of the consultancy are to harness Rob’s many years of drug
discovery experience to identify the issues and opportunities
in clients’ programmes, then to bring imaginative and
innovative thinking to address them, without dogma whilst
looking to address the unique needs of every programme.

6.
AI in Drug Discovery
Workshops: Wednesday 18th March 2020, Copthorne Tara hotel, London, UK Conference: Monday 16th - Tuesday 17th March 2020, Copthorne Tara Hotel, London, UK
4 WAYS TO REGISTER
FAX your booking form to +44 (0) 870 9090 712
PHONE on +44 (0) 870 9090 711
Online at www.ai-indrugdiscovery.com
POST your booking form to: Events Team, SMi Group Ltd,
Ground Floor, India House, 45 Curlew Street, London SE1 2ND
If you have any further queries please call the Events Team on tel +44 (0) 870 9090 711 or you can email them at events@smi-online.co.uk
Unique Reference Number
Our Reference P-313
Documentation
I cannot attend but would like to Purchase access to the following Document Portal/
Paper Copy documentation. Price Total
□ Access to the conference documentation
on the Document Portal £499.00 + VAT £598.80
□ The Conference Presentations – paper copy £499.00 - £499.00
(or only £300 if ordered with the Document Portal)
Payment must be made to SMi Group Ltd, and received before the event, by one of
the following methods quoting reference P-313 and the delegate’s name. Bookings
made within 7 days of the event require payment on booking, methods of payment:
□ UK BACS Sort Code 300009, Account 00936418
□ Wire Transfer Lloyds TSB Bank plc, 39 Threadneedle Street, London, EC2R 8AU
Swift (BIC): LOYDGB21013, Account 00936418
IBAN GB48 LOYD 3000 0900 9364 18
□ Cheque We can only accept Sterling cheques drawn on a UK bank.
□ Credit Card □ Visa □ MasterCard □ American Express
SMi Group will apply surcharges to commercial cards
Please tick here □ if the card provided is not a commercial card
Card No: □□□□ □□□□ □□□□ □□□□
Valid From □□/□□ Expiry Date □□/□□
CVV Number □□□□ 3 digit security on reverse of card, 4 digits for AMEX card
Cardholder’s Name:
Signature: Date:
I agree to be bound by SMi’s Terms and Conditions of Booking.
Card Billing Address (If different from above):
PAYMENT
CONFERENCE Prices GROUP DISCOUNTS AVAILABLE
I would like to attend: (Please tick as appropriate) Fee TOTAL
□ Conference Workshop £2098.00 + VAT £2517.60
□ Conference only £1499.00 + VAT £1798.80
□ Workshop only £599.00 + VAT £718.80
PROMOTIONAL LITERATURE DISTRIBUTION
□ Distribution of your company’s promotional
literature to all conference attendees £999.00 + VAT £1198.80
The conference fee includes refreshments, lunch, conference papers, and access to
the Document Portal. Presentations that are available for download will be subject to
distribution rights by speakers. Please note that some presentations may not be available
for download. Access information for the document portal will be sent to the e-mail
address provided during registration. Details are sent within 24 hours post conference.
vat
VAT at 20% is charged on the attendance fees for all delegates. VAT is also charged
on Document portal and literature distribution for all UK customers and for those EU
Customers not supplying a registration number for their own country here
□ Book by by 29th November to receive £400 off the conference price
□ Book by 13th December to receive £200 off the conference price
□ Book by 31st January to receive £100 off the conference price
EARLY BIRD
DISCOUNT
Please complete fully and clearly in capital letters. Please photocopy for additional delegates.
Title: Forename:
Surname:
Job Title:
Department/Division:
Company/Organisation:
Email:
If you would like to continue to receive email updates about our
events, please tick □
Company VAT Number:
Address:
Town/City:
Post/Zip Code: Country:
Direct Tel: Direct Fax:
Mobile:
Switchboard:
Signature: Date:
I agree to be bound by SMi’s Terms and Conditions of Booking.
ACCOUNTS DEPT
Title: Forename:
Surname:
Email:
Address (if different from above):
Town/City:
Post/Zip Code: Country:
Direct Tel: Direct Fax:
Payment: If payment is not made at the time of booking, then an invoice will be issued and must
be paid immediately and prior to the start of the event. If payment has not been received then
credit card details will be requested and payment taken before entry to the event. Bookings within
7 days of event require payment on booking. Access to the Document Portal will not be given until
payment has been received.
Substitutions/Name Changes: If you are unable to attend you may nominate, in writing, another
delegate to take your place at any time prior to the start of the event. Two or more delegates may
not ‘share’ a place at an event. Please make separate bookings for each delegate.
Cancellation: If you wish to cancel your attendance at an event and you are unable to send
a substitute, then we will refund/credit 50% of the due fee less a £50 administration charge,
providing that cancellation is made in writing and received at least 28 days prior to the start of the
event. Regretfully cancellation after this time cannot be accepted. We will however provide the
conferences documentation via the Document Portal to any delegate who has paid but is unable
to attend for any reason. Due to the interactive nature of the Briefings we are not normally able to
provide documentation in these circumstances. We cannot accept cancellations of orders placed
for Documentation or the Document Portal as these are reproduced specifically to order. If we
have to cancel the event for any reason, then we will make a full refund immediately, but disclaim
any further liability.
Alterations: It may become necessary for us to make alterations to the content, speakers, timing,
venue or date of the event compared to the advertised programme.
Privacy policy / Opt Out: For full details on our privacy policy please go to
http://smi-online.co.uk/privacy-legals/privacy-policy. If you no longer wish to receive email
updates you can opt out by going to the following webpage http://www.smi-online.co.uk/opt-out
Terms and Conditions of Booking
Delegate Details
venue Copthorne Tara Hotel, London, UK
□ Please contact me to book my hotel
Alternatively call us on +44 (0) 870 9090 711,
email: events@smi-online.co.uk or fax +44 (0) 870 9090 712