{"id":2955,"date":"2025-06-24T17:09:11","date_gmt":"2025-06-24T16:09:11","guid":{"rendered":"https:\/\/ukqsar.org\/?p=2955"},"modified":"2025-10-10T16:48:19","modified_gmt":"2025-10-10T15:48:19","slug":"autumn-meeting-2025","status":"publish","type":"post","link":"https:\/\/ukqsar.org\/index.php\/2025\/06\/24\/autumn-meeting-2025\/","title":{"rendered":"Autumn Meeting 2025"},"content":{"rendered":"\n

The Autumn UKQSAR and Cheminformatics Society Meeting will be held at the AstraZeneca Discovery Centre<\/a>, Cambridge on Thursday the 13th<\/sup> of November. The meeting is organised and hosted by AstraZeneca and the theme of this meeting is \u201cMolecules in Motion\u201d, including talks on physics-based modelling, AI-enhanced structure-prediction and more. Our agenda is shown below, but there is still plenty of opportunity to present a poster on your work. Please indicate this during registration. Registration closes on 26th October.<\/p>\n\n\n\n

Registration for \u00a0the Autumn 2025 UKQSAR meeting is now full<\/strong> <\/p>\n\n\n\n

Click here to register interest and be added to the backup list.<\/strong><\/a><\/p>\n\n\n\n

Agenda<\/strong><\/p>\n\n\n\n

UKQSAR, Autumn Meeting, AstraZeneca, Cambridge, 13th November 2025 Program<\/p>\n\n\n\n

09:00- 10:00 <\/td>Open registration, coffee\/tea<\/strong><\/td><\/tr>
10:00 -10:10<\/td>Welcome and opening remarks (Graeme Robb)<\/strong><\/td><\/tr>
<\/td>Session 1<\/strong><\/td><\/tr>
10:10-10:40<\/td>Grand Canonical Simulations for In silico Prediction of Fragment Binding Sites, Modes, and Affinities<\/em>
Jon Essex – University of Southampton<\/td><\/tr>
10:40-11:10<\/td>Beyond Affinity: Leveraging MD Simulations to Compute Drug-Target Unbinding Kinetics
<\/em>Christina Athanasiu – AstraZeneca<\/td><\/tr>
11:10-11:40<\/td>Multiscale Simulations of DNA – How Atomistic MD Simulations Inform Systems Biology Models of Bacterial Gene Circuits and Their Regulation<\/em>
Sarah Harris – University of Sheffield<\/td><\/tr>
11:40-12:10<\/td>Computational Approaches for Targeted Protein Degradation in Cancer Drug Discovery<\/em>
Andrea Scarpino – ICR<\/td><\/tr>
12:10-13:30<\/td>Lunch and poster session<\/strong><\/td><\/tr>
<\/td>Session 2<\/strong> (Chair: Silvia Bonomo)<\/strong><\/td><\/tr>
13:30-14:00<\/td>Federated Learning for Protein Co-Folding Models Using Open-Source AlphaFold3 Derivatives
<\/em>Benedict Irwin – Apheris<\/td><\/tr>
14:00-14:30<\/td>Open Science for Molecular Modelling with the Open Force Field Initiative
<\/em>Daniel Cole – University of Newcastle<\/td><\/tr>
14:30-15:00<\/td>Residence-time Scoring for High-Throughput Computer-Aided Drug Design
<\/em>Daniela Dolciami and Rob Ziolek – Kvantify<\/td><\/tr>
15:00-15:30<\/td>Coffee break and poster session<\/strong><\/td><\/tr>
<\/td>Session 3<\/strong> (Chair: Ilenia Giangreco)<\/strong><\/td><\/tr>
15:30-16:00<\/td>Active Learning FEP for Prospective Use in Drug Design<\/em>
Jack Glancy – GSK<\/td><\/tr>
16:00-16:30<\/td>Modern Hit-Finding with Structure-Aware De Novo Design: Identification of Novel A2A Receptor Ligands Using Reinforcement Learning<\/em>
Pierre Matricon – Nxera Pharma<\/td><\/tr>
16:30-16:40<\/td>Concluding remarks, poster prize winner announcement and close (Nathan Brown)<\/strong><\/td><\/tr>
<\/td><\/td><\/tr><\/tbody><\/table><\/figure>\n\n\n\n

Posters<\/strong><\/p>\n\n\n\n

Please note that poster-boards are portrait-format. Each board is 880mm wide and 1770mm tall. This is large enough for a portrait A0 poster or a landscape A1 poster. To present a poster please state the title during the registration process.<\/p>\n\n\n\n

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Transport<\/strong><\/p>\n\n\n\n

For those planning their travel, we encourage the use of public transport and other green travel options. If arriving by train at Cambridge rail station, you have several options to reach The Discovery Centre:<\/p>\n\n\n\n