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 
  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 
  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 
  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 
  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 
  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 
  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 
  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