UK-QSAR 2026: Talk Abstracts and Programme Now Avaliable!

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UK-QSAR 2026: Talk Abstracts and Programme Now Avaliable!

March 30, 2026 10:04 CEST

Following our announcement, we are pleased to share the talk abstracts and programme for the UK-QSAR & Cheminformatics Society Meeting Spring 2026, taking place 21 April 2026 in Edinburgh.

Featured Talks

Silicon Supremacy? AI and Chemical Intelligence
Dr. John B. O. Mitchell (University of St. Andrews)
Evaluating the integration of Large Language Models into chemical research and higher education workflows.

Improving Alchemical Binding Free Energy Calculations Using Fully Adaptive Simulated Tempering (FAST)
Justina Ratkevičiūtė (University of Southampton)
Introducing a robust simulated tempering algorithm to enhance sampling efficiency in protein-ligand systems.

SpaceHASTEN: Boosting Structure-Based Virtual Screening Efficiency From Millions To Trillions Of Molecules
Dr. Tuomo Kalliokoski (Orion Pharma)
Demonstrating open-source software for high-throughput screening of non-enumerated chemical spaces.

Predicting Protein Ligand Binding with Machine Learning and Alchemistry
Dr. Antonia Mey (University of Edinburgh)
Assessing affinity prediction models through robust statistical benchmarks and blinded large-scale datasets.

Advancing Rational Drug Design with the Isomorphic Labs AI Engine
Dr. Franca Klingler (Isomorphic Labs)
Highlighting AI-directed de novo design and predictive performance in challenging protein-ligand interactions.

Designing Safe and Sustainable Chemicals: The PINK Project
Dr. Alexe Haywood (University of Birmingham)
Repurposing generative AI for industrial chemical design within safety and sustainability frameworks.

Code and Collaboration: Machine Learning to Mitigate Assay Interference in HTS
Dr. Angelo Pugliese (BioAscent)
Utilizing machine learning and Bayesian optimization to engineer assay environments that suppress artifacts.

Enhancing ChEMBL: Integrating Drug and Clinical Candidate Data
Harris Ioannidis (EMBL-EBI)
Explaining the curation pipelines for drug and clinical candidate data to support chemical biology research.

Programme

Important Dates

Poster Deadline: 10 April
Registration Deadline: 14 April
Pre-Dinner: 20 April
Meeting: 21 April

Time (UK) Event Details
09:00 – 09:45 Arrival & registration
09:45 – 10:00 Opening Remarks

(Dr. Christian Lemmen)
Session 1
10:00 – 10:30 Dr. Franca Klingler (Isomorphic Labs)

Advancing Rational Drug Design with the Isomorphic Labs AI Engine
10:30 – 11:00 Dr. Tuomo Kalliokoski (Orion Pharma)

SpaceHASTEN: Boosting Structure-Based Virtual Screening Efficiency From Millions To Trillions Of Molecules
11:00 – 11:30 BioSolveIT + Enamine

TBD
11:30 – 12:00 Dr. Alexe Haywood (University of Birmingham)

Designing Safe and Sustainable Chemicals: The PINK Project
12:00 – 13:30 Lunch Break
Session 2
13:30 – 14:00 Dr. Antonia Mey (University of Edinburgh)

Predicting Protein Ligand Binding with Machine Learning and Alchemistry
14:00 – 14:30 Justina Ratkevičiūtė (University of Southampton)

Improving Alchemical Binding Free Energy Calculations Using Fully Adaptive Simulated Tempering (FAST)
14:30 – 15:00 Dr. Angelo Pugliese (BioAscent)

Code and Collaboration: Machine Learning to Mitigate Assay Interference in HTS
15:00 – 15:30 Afternoon Break
Session 3
15:30 – 16:00 Harris Ioannidis (EMBL-EBI)

Enhancing ChEMBL: Integrating Drug and Clinical Candidate Data
16:00 – 16:30 Dr. John B. O. Mitchell (University of St. Andrews)

Silicon Supremacy? AI and Chemical Intelligence
16:30 – 17:00 Closing Remarks

(Dr. Nathan Brown)

Registrations are currently full, but join the waitlist to get notified when a spot is available.