4th Artificial Intelligence in Chemistry Symposium
Event
4th RSC-BMCS / RSC-CICAG Artificial Intelligence in Chemistry
Dates
Monday-Tuesday, 27th-28th September 2021
Place
A virtual event
Downloads and Links
Second announcement
First announcement
Poster abstract template – closing date is 13th August
Online registration – to pay by card
Registration form – to pay by bank transfer
Meeting report, written by Wendy Warr
Twitter hashtag – #AIChem21
Event website
Synopsis
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 were 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 was held over two days and combine aspects of artificial intelligence and deep machine learning methods to applications in chemistry.
Who should attend
This meeting was of interest to scientists of any level of experience from academia and industry.
Features of the Meeting
There was a mix of plenary and keynote talks, and we included some lightning poster talks and breakout rooms to chat with the poster presenters and exhibitors.
Call for Poster Abstracts
Applications were invited for poster presentation. Posters were displayed throughout both days and, at the time of submission, applicants were asked if they wished to provide a two-minute lightning oral presentation. The closing date for poster abstract submission was 13th August. (The closing date for oral presentations was 30th June.)
Please download this abstract template.
Programme
Monday, 27th September
| 09.30 | Lightning oral presentations by some poster presenters (odd numbers) |
| Session chair: Nathan Brown, BenevolentAI |
|
| 10.45 | Welcome and introduction |
| 11.00 | Keynote: AI for molecular design, past, present and future Ola Engkvist, AstraZeneca, SE |
| 12.00 | Lunch, posters, exhibitors, networking, and exhibitor videos |
| Session Chair: Samantha Hughes, AstraZeneca, UK | |
| 13.00 | Driving lead optimisation with BRADSHAW Ian Wall, GlaxoSmithKline, UK |
| 13.30 | Efficient ML strategies to explore chemical reactivity Fernanda Duarte, University of Oxford, UK |
| 14.00 | Refreshments, posters, exhibitors, networking |
| 14.30 | ML-models to support risk assessment of small molecules Andrea Volkamer, Charité Universitätsmedizin Berlin, DE |
| 15.00 | Exploring molecular space and accelerating drug discovery with Clara Discovery and MegaMolBART Michelle Gill, NVIDIA, US |
| 15.30 | Refreshments, posters, exhibitors, networking |
| 16.00 | Keynote: Challenges and opportunities for machine learning in drug discovery Patrick Walters, Relay Therapeutics, US |
| 17.00 | Symposium ends, networking starts |
| 17.45 | Networking ends |
Tuesday, 28th September
| 09.30 | Lightning oral presentations by some poster presenters (odd numbers) |
| Session chair: Mary Wheldon, University of Dundee |
|
| 11.00 | Molecular transformer-aided biocatalysed synthesis planning Daniel Probst, IBM Research Europe, CH |
| 11.30 | Keynote: Highly accurate protein structure prediction with AlphaFold Alexander Pritzel, DeepMind, UK |
| 12.30 | Lunch, posters, exhibitors, networking, and exhibitor videos |
| Session Chair: Chris Swain, Cambridge MedChem Consulting, UK | |
| 13.30 | ‘Attending’ to co-crystals in the Cambridge Structural Datacenter Aikaterini Vriza, University of Liverpool, UK |
| 14.00 | Machine learning assisted protein engineering Mehdi Davari, Leibniz Institute of Plant Biochemistry (IPB), DE |
| 14.30 | Best practice for chemical language model de novo design of GPCR ligands: datasets, scoring functions and optimization algorithms Morgan Thomas, University of Cambridge, UK |
| 15.00 | Refreshments, posters, exhibitors, networking |
| 15.30 | Machine learning models for predicting human in vivo PK parameters using chemical structure and dose Olga Obrezanova, AstraZeneca, UK |
| 16.00 | Panel discussion, chaired by Garrett Morris, University of Oxford, UK |
| 17.00 | Symposium ends, networking starts |
| 17.45 | Networking ends |
Registration Fees
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
* 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.
Want to become a member?
To join the RSC in order to qualify for discounted registration fees at all RSC, please follow this RSC link.
Exhibitor Opportunity
A maximum of six Exhibitor Sponsor packages were available, charged at £300, and each comprised:
– 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 preferred web-links and contact links.
Confirmed Exhibitors
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.
– Pharmacelera, contact is Enric Herrero
– CCDC, contact is Ezekiel Mariam
– Mcule, contact is Greg Prikler
– Apex Molecular, contact is Phil Thomson
Sponsorship Opportunities
We are grateful to our sponsor below, and additional sponsors were encouraged 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 and Further Information
Hg3 Conferences Ltd
+44 (0)1423 529333
E-mail
