Poster session

Poster presenters please note that the poster board format is 1m x 2m portrait orientation.

1. Building Machine Learning Models Using Relevant Features Akos Tarcsay  Chemaxon Kft Abstract

2. Generate What You Can Make: De Novo Generation of In-House Synthesizable Drug Candidates Alan Kai Hassen Leiden University Abstract

3. Benchmarking Molecular Fingerprints Alexander G. Hasson University of Oxford Abstract 

4. Evaluating Prediction of Stabilising Mutations in GPCRs Andrew Boardman University of Cambridge Abstract 

5. AlphaFold Meets Drug Design: A Novel Method for de novo Drug Discovery Andrius Bernatavicius Leiden University Abstract 

6. Identification of Promiscuous Scaffolds for Fragment-based Design Ann-Kathrin Prinz University of Münster Abstract 

7. Drug Representation and Scrambling Experiments Highlight Issues with Training and Evaluation of Drug-target Interaction Predictive Models Antonio de la Vega de León CITRE, Bristol Myers Squibb Abstract 

8. Machine Learning Prediction of Conformationally Averaged NMR Chemical Shifts Ben Honore University of Bristol Abstract 

9. Chemical Biology Resources at EMBL-EBI Barbara Zdrazil European Molecular Biology Laboratory’s European Bioinformatics Institute (EMBL-EBI) Abstract  Poster 

10. Protein Structure-informed Molecular Fragment Replacement with InteractionDB Giulio Mattedi BenevolentAI Abstract 

11. REINVENT 4: A Modern AI Molecular Design Platform Hannes H Loeffler MolecularAI Abstract 

12. Evaluating Tautomer Standardization Rules using Tautobase Ingvar Lagerstedt NextMove Software Abstract Poster 

13. Exploiting Matched Molecular Pairs to Design New Cores Using CoreDesign® Jess Stacey MedChemica Ltd. Abstract 

14. Sketchy Sketches II: Advances in Extracting Reaction Information from Patents John Mayfield NextMove Software Abstract 

15. Development of QSAR Models for SBDD of GPCRs Jon D. Tyzack Sosei Heptares Abstract 

16. Machine Learning for Yield Prediction for Chemical Reactions Using in situ Sensors Joseph Davies University of Nottingham Abstract 

17. Calculating More Property Distributions of Chemical Fragment Spaces Justin Lübbers Universität Hamburg Abstract  Poster 

18. Prioritizing the Best Molecules in Drug Discovery Morgan Morris Cresset Abstract 

19. Assay Descriptors for Improved Bioactivity Prediction Performance L. Schoenmaker Division of Drug Discovery and Safety Abstract  Poster 

20. Development of Computational Tools for Protein-ligands Analysis Loïc Dreano University of Helsinki Abstract 

21. Predicting the Environmental Fate of Pharmaceuticals: A Database for Surface Waters Exposure and Degradation Properties Mael Briand University of Helsinki Abstract 

22. AI with Life: Machine Learning for Antibiotic Screening M. McKerlie University of Surrey Abstract  Poster 

23. Analysis of Cancer Mutations Directed Towards Rational Design of Selective Inhibitors for RTKs M. Gorostiola González Leiden University Abstract 

24. LED3Score in De Novo Design of Synthetically Accessible Inhibitors of Monoglyceride Lipase Martin Šícho Leiden University Abstract Poster 

25. Open Source de novo Design and Free Energy Calculation Workflows Mat Bieniek University of Newcastle Abstract 

26. FSM’s of Chemical Nomenclature: Minimising State Machines from Chemical Grammars Michael Blakey NextMove Software Abstract 

27. Conditional Neural Processes for Molecules Miguel Garcia-Ortegon University of Cambridge Abstract 

28. MolScore: A Semi-automated Platform for Generative Model Molecule Scoring and Evaluation in Drug Design Morgan Thomas University of Cambridge Abstract 

29. Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations Paul Katzberger ETH Zurich Abstract 

30. Evaluation of the Papyrus Dataset for Kinase Binding Affinity Prediction Rachael Skyner OMass Therapeutics Abstract 

31. The Application of AI-driven Drug Discovery Technology for Molecular Optimization of Nuclear Receptor Ligands Rafał A. Bachorz Simulations Plus, Inc. (NASDAQ: SLP) Abstract  Poster 

32. Exploring Virtual Libraries using ElectroShape: Efficient ML-guided Descriptor Generation Richard I. Cooper Oxford Drug Design Abstract 

33. Sequence-based Identification of Functional Residues in Mycobacterium Tuberculosis DnaE1 and DnaE2 using Two-Entropy Analysis R.C.M Kuin Leiden Academic Centre for Drug Research (LACDR) Abstract 

34. 3D QSAR Model for Binding Affinity Prediction Shyamal K. Nath OpenEye Cadence Molecular Sciences Abstract 

35. Navigating the Orthosteric and Allosteric Structural GPCR Pocketome for Structure-Based Drug Discovery Sonja Peter Sosei Heptares Abstract 

36. BRADSHAW: A System for Automated Molecular Design – Application and Learnings Stephen Pickett GlaxoSmithKline Abstract 

37. Why Should I Put my Results into a Database? – Challenges, FAIR Practices and Modelling Thomas Allam University of Southampton Abstract 

38. Further Steps Towards Predicting Bioactivity by Traversing Knowledge Graphs Terence Egbelo University of Sheffield Abstract 

39. Combining Shape and Electrostatics in a Spectral Geometry-based 3D Molecular Descriptor James Middleton University of Sheffield Abstract 

40. Partial Matching Shape and Coloured-based Applied to Ligand-Based Virtual Screening Savíns Puertas Martín University of Sheffield Abstract