Artificial Intelligence in Chemistry


Monday-Tuesday, 27th-28th September 2021


A virtual event

Registration is open

and will close at 18.00 hrs on Thursday, 23rd September


Twitter hashtag - #AIChem21


Downloads and Links
Third announcement

Second announcement

First announcement


Delegate handbook

List of posters

Lightning poster presentation programme - Monday

Lightning poster presentation programme - Tuesday


Online registration - to pay by card
Registration form - to pay by bank transfer

Important information about using the Zoom platform


BMCS website

RSC website

RSC CICAG newsletters


Platform and System Requirements
Zoom Webinar      Plenary conference programme
Zoom Meetings     Networking with speakers, poster presenters and delegates

Zoom Webinar      Lightning poster presentations during event

YouTube               Lightning poster presentations storage

Twitter                 #AIChem21posters for poster display and viewing

Twitter                 #AIChem21 for general usage and comments

Artificial Intelligence is presently experiencing a renaissance in development of new methods and practical applications to ongoing challenges in Chemistry.  Following the successes of three annual “Artificial Intelligence in Chemistry” meetings starting in 2018, we are pleased to announce that the Biological & Medicinal Chemistry Sector (BMCS) and Chemical Information & Computer Applications Group (CICAG) of the Royal Society of Chemistry are once again organising a conference to present the current efforts in applying these new methods. The meeting will be held over two days and combine aspects of artificial intelligence and deep machine learning methods to applications in chemistry.


Who should attend

This meeting will be of interest to scientists of any level of experience from academia and industry.


Features of the Meeting
There will be a mix of plenary and keynote talks, and we will include some lightning poster talks and breakout rooms to chat with the poster presenters and exhibitors.

Call for Abstracts

Applications were invited for poster presentation.  Posters will be displayed throughout both days and, at the time of submission, applicants are asked if they wish to provide a two-minute lightning oral presentation. The closing dates for abstract submissions were 30th June (oral) and 13th August (poster).


These are the poster listing and lightning poster presentation programmes.


Networking Sessions

At the end of each day’s talks, delegates are invited to join us for a chance to unwind and chat (using Zoom Meetings). They will have a chance to talk to our speakers, poster presenters, other delegates, and exhibitors. These sessions will start at 5 pm BST.  Unlike the Webinar sessions, delegates will also have a chance to use their video and audio.

Speaker Programme
Note:  all timings are BST (British Summer Time), ie GMT or UTC + 1 hour


Monday, 27th September

Lightning oral presentations by some poster presenters - odd numbers

Lightning poster presentation programme - Monday


Technical set-up with Monday speakers


Session Chair:  Nathan Brown, BenevolentAI, UK


Welcome and introduction

Nathan Brown, BenevolentAI, UK


KeynoteAI for molecular design, past, present and future
Ola Engkvist, AstraZeneca, SE


Lunch, posters, exhibitors, networking, and exhibitor videos


Session Chair:  Samantha Hughes, AstraZeneca, UK


Driving lead optimisation with BRADSHAW

Ian Wall, GlaxoSmithKline, UK


Efficient ML strategies to explore chemical reactivity

Fernanda Duarte, University of Oxford, UK


Refreshments, posters, exhibitors, networking



ML-models to support risk assessment of small molecules

Andrea Volkamer, Charité Universitätsmedizin Berlin, DE


Exploring molecular space and accelerating drug discovery with Clara Discovery and MegaMolBART
Michelle Gill, NVIDIA, US


Refreshments, posters, exhibitors, networking



KeynoteChallenges and opportunities for machine learning in drug discovery
Patrick Walters, Relay Therapeutics, US


Symposium ends, networking starts



Tuesday, 28th September

Lightning oral presentations by some poster presenters - even numbers

Lightning poster presentation programme - Tuesday


Technical set-up with Tuesday speakers


Session Chair:  Mary Wheldon, University of Dundee, UK


Molecular transformer-aided biocatalysed synthesis planning
Daniel Probst, IBM Research Europe, CH


KeynoteHighly accurate protein structure prediction with AlphaFold

Alexander Pritzel, DeepMind, UK


Lunch, posters, exhibitors, networking, and exhibitor videos


Session Chair:  Chris Swain, Cambridge MedChem Consulting, UK


‘Attending’ to co-crystals in the Cambridge Structural Datacenter

Aikaterini Vriza, University of Liverpool, UK


Machine learning assisted protein engineering
Mehdi Davari, Leibniz Institute of Plant Biochemistry (IPB), DE


Best practice for chemical language model de novo design of GPCR ligands: datasets, scoring functions and optimization algorithms
Morgan Thomas, University of Cambridge, UK


Refreshments, posters, exhibitors, networking



Machine learning models for predicting human in vivo PK parameters using chemical structure and dose
Olga Obrezanova, AstraZeneca, UK


Panel discussion with the above speakers, chaired by Garrett Morris, University of Oxford


Symposium ends, networking starts



Exhibitor Opportunity
Now fully booked

Exhibitor Sponsor packages were available, charged at £300, and each comprises:
- a web-link and contact link on this page
- a web-linked logo in the delegate handbook

- a full promotional page in the delegate handbook

- a logo in the rolling slides
- opportunity to provide a pre-recorded, five-minute maximum speaker slot (promotional video) for inclusion in the speaker programme and for upload to this web-page (.mp4 format only).

- one full delegate participation including delegate networking.

Confirmed Exhibitor Sponsors are listed below with a preferred web-link and a contact link.  At a later date a promotional video link will also be provided.  


Exhibitor Name & WebpageExhibitor ContactExhibitor Video
PharmaceleraEnric HerreroNone
CCDCEzekiel MariamCCDC
MculeGreg PriklerNot received
Apex MolecularPhil ThomsonApex Molecular
MedchemicaAl DossetterMedChemica


Chris Smith, Kate Rowley

Not yet received


Supporter Name & Webpage

Supporter Contact

Supporter Video

RSC Digital DiscoveryLaura Daly 
RSC MSDEBianca Provost 



Registration will close at 18.00 hrs on Thursday, 23rd September.

Online registration - to pay by card
Registration form - to pay by bank transfer

£40 Member* of the RSC
£60 Non-member
£20 Student** member, unemployed member, retired member
£30 Student** non-member, unemployed non-member, retired non-member
£300 Exhibitor Package† – including one attendee

* Member is a paid-up member of the RSC
** Student rates apply to undergraduate and post-graduate students only, but not post-doctoral students. They do not apply to students in paid employment.
† For details of the Package, see the paragraph above.


Cancellation Policy

In the event of cancellation before 24th August 2021, 80% of the fee paid will be refunded. Cancellations must be received in writing. Refunds will not be possible from 7th September onwards, although substitutions are possible at any time. Acknowledgements will be sent within two weeks.


This fourth symposium is organised by the RSC BMCS (Biological and Medicinal Chemistry Sector) and the RSC CICAG (Chemical Information and Computer Applications Group). 


We are grateful to our confirmed sponsor below,

and additional sponsors are sought to support this event.




Organising Committee
Nathan Brown, BenevolentAI (co-chairman)

Garrett Morris, University of Oxford (co-chairman)

Samantha Hughes, AstraZeneca (co-chairman)

Chris Swain, Cambridge MedChem Consulting

Mary Wheldon, University of Dundee (treasurer)


Secretariat Contact
Mrs Maggi Churchouse, UK, telephone: +44 (0)1359 221004
To contact the secretariat, please send an e-mail here.


A virtual event

Registration is open



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