Thursday 20th April 2023 / 9:00 AM – 17:00 PM / Wellcome Genome Campus, Hinxton, Cambridgeshire
The Spring UKQSAR & Cheminformatics Group Meeting will be held at the Wellcome Genome Campus, Hinxton, Cambridge, on Thursday 20th April 2023. The meeting is organised jointly by EMBL-EBI and Sosei Heptares, and as always is free. The theme this time is “Learning from data” and for the occasion three of the most relevant databases for our fields will be introduced (PubChem, ChEMBL and the Cambridge Structural Database). The afternoon sessions will be focused on protein structure-based techniques (including use of AlphaFold, and ML for virtual screening) and reaction informatics (including applications of Enamine REAL, and machine learning).
REGISTRATION
Registration is now open. Please register using the following link: https://www.eventsforce.net/embl/93/register
Only registered participants will be allowed to attend.
Registration closes at 23.30 BST on the 10th April.
LOCATION AND TRAVEL
The EMBL-EBI building is located on the Wellcome Genome Campus. More details on the campus are available here.
EMBL-EBI, Wellcome Genome Campus, Hinxton, Cambridgeshire, CB10 1SD, UK
Please find information on traveling to EMBL-EBI on our website.
AGENDA
| 09:00 | Open registration, coffee/tea | |
| 10:15 | Welcome and opening remarks | Andrew R Leach |
| Session 1: Data for advanced research | ||
| 10:30 | PubChem: a wealth of information for your research | Evan Bolton (PubChem) |
| 11:00 | EMBL-EBI’s Chemical Biology Resources for Drug Discovery – what does the future hold? | Barbara Zdrazil (EMBL-EBI) |
| 11:30 | Learning from the Cambridge Structural Database | Isaac Sugden (CCDC) |
| 12:00 | Lunch and poster session | |
| Session 2: Learning from data – Protein structure-based techniques | ||
| 13:30 | Applications of AlphaFold and Generative Molecular Design for GPCR SBDD | Brian Bender (Sosei Heptares) |
| 14:00 | Expanding the target coverage and accuracy of virtual screening in the age of machine learning | Marton Vass (Schrodinger) |
| 14:30 | Break and poster session | |
| Session 3: Learning from data – Reaction informatics | ||
| 15:00 | Making virtual REAL: creation and application | Yurii Moroz (ChemSpace) |
| 15:30 | TBA | Lucy van Dijk (Vertex) |
| 16:00 | Machine Learning around the Design-Make-Test Cycle | Marwin Segler (Microsoft) |
| 16:30 | Concluding remarks, poster prize | Chris de Graaf/Noel O’Boyle |
ABSTRACTS & PRE-READING MATERIAL
- Evan Bolton, Head Chemistry Program (National Library of Medicine)
PubChem: a wealth of information for your research”
PubChem is a massive resource. An effective strategy to access what you need requires a little knowledge and imagination. This talk will give you a broad overview of major ways to access information from PubChem whether you are a beginner or an expert or whether you are a technophobe or a technophile. In addition, this talk will give you some illustrative examples to help you get a sense of how PubChem can help meet your research needs.
Suggested reading
https://doi.org/10.1016/j.jmb.2022.167514
https://doi.org/10.1002/cpz1.217
https://doi.org/10.1093/nar/gkaa971
- Márton Vass, Principal Applications Scientist (Schrodinger)
Expanding the target coverage and accuracy of virtual screening in the age of machine learning
Machine learning technologies are now influencing all stages of the drug discovery process. Since the advent of AlphaFold2 it has been an open question whether this or derived methods could provide starting points for structure-based drug discovery techniques. We have investigated the usability of AlphaFold2 models in virtual screening experiments using the unrefined models or their binding sites refined with Schrödinger’s IFD-MD tool. We show that unrefined structures, on average, provide enrichments on par with apo crystal structures, whereas refined structures can provide enrichments close to their holo counterparts. A combination of IFD-MD and FEP technologies can also be used on homology models and AlphaFold2 structures to uncover compound binding modes in novel targets and for structure-based hit expansion and lead optimization.
Suggested reading
https://chemrxiv.org/engage/chemrxiv/article-details/62b41f0c0bbbc117477285a4
https://pubs.acs.org/doi/abs/10.1021/acs.jctc.1c00136
https://pubs.acs.org/doi/10.1021/acs.jctc.2c00371
- Yurii Moroz, CEO (ChemSpace)
Making virtual REAL: creation and application.
Suggested reading
https://doi.org/10.1021/acs.jmedchem.2c00813
https://doi.org/10.1038/s41586-021-04220-9
https://doi.org/10.1016/j.isci.2020.101681
FOR POSTER PRESENTERS
As part of the registration process, you will be offered to submit an abstract. This will be reviewed by the organising committee, who will then confirm whether you will be able to present a poster. If you would like to present a poster, please register as soon as you can to allow us time to review your abstract and you time to create your poster before the day.
Key dates and information:
- Abstracts can only be submitted to the organising committee at the time of registration
- Abstracts must NOT EXCEED 300 CHARACTERS, and must be uploaded as .pdf files
- You will be notified by 5pm on 12TH APRIL if you are successful
- All posters need to be PRE-PRINTED as A1 size (23.4 x 33.1 inches / 594 x 841 mm)
- Posters must be brought along ready for 9AM BST on the day of the meeting to allow enough set-up time
- The event organisers will attach all posters to the boards on the day
HOTELS
We recommend the following hotels. In distance order from the venue, starting with the closest first.
Hinxton Hall Conference Centre (located on campus)
Please note that Hinxton Hall has limited availability for this date so delegates are advised to book as soon as possible.
Red Lion Hinxton (5 minute walk from campus)
HOLIDAY INN EXPRESS CAMBRIDGE-DUXFORD M11, JCT.10 (a short taxi ride away from campus)
For more information on accommodation please see our website here.