Poster session
Poster presenters please note that the poster board format is 1m x 2m portrait orientation.
Building Machine Learning Models Using Relevant Features Akos Tarcsay Chemaxon Kft Abstract
Generate What You Can Make: De Novo Generation of In-House Synthesizable Drug Candidates Alan Kai Hassen Leiden University Abstract
Benchmarking Molecular Fingerprints Alexander G. Hasson University of Oxford Abstract
Evaluating Prediction of Stabilising Mutations in GPCRs Andrew Boardman University of Cambridge Abstract
AlphaFold Meets Drug Design: A Novel Method for de novo Drug Discovery Andrius Bernatavicius Leiden University Abstract
Identification of Promiscuous Scaffolds for Fragment-based Design Ann-Kathrin Prinz University of Münster Abstract
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
Machine Learning Prediction of Conformationally Averaged NMR Chemical Shifts Ben Honore University of Bristol Abstract
Chemical Biology Resources at EMBL-EBI Barbara Zdrazil European Molecular Biology Laboratory’s European Bioinformatics Institute (EMBL-EBI) Abstract Poster
Protein Structure-informed Molecular Fragment Replacement with InteractionDB Giulio Mattedi BenevolentAI Abstract
REINVENT 4: A Modern AI Molecular Design Platform Hannes H Loeffler MolecularAI Abstract
Evaluating Tautomer Standardization Rules using Tautobase Ingvar Lagerstedt NextMove Software Abstract Poster
Exploiting Matched Molecular Pairs to Design New Cores Using CoreDesign® Jess Stacey MedChemica Ltd. Abstract
Sketchy Sketches II: Advances in Extracting Reaction Information from Patents John Mayfield NextMove Software Abstract
Development of QSAR Models for SBDD of GPCRs Jon D. Tyzack Sosei Heptares Abstract
Machine Learning for Yield Prediction for Chemical Reactions Using in situ Sensors Joseph Davies University of Nottingham Abstract
Calculating More Property Distributions of Chemical Fragment Spaces Justin Lübbers Universität Hamburg Abstract Poster
Prioritizing the Best Molecules in Drug Discovery Morgan Morris Cresset Abstract
Assay Descriptors for Improved Bioactivity Prediction Performance L. Schoenmaker Division of Drug Discovery and Safety Abstract Poster
Development of Computational Tools for Protein-ligands Analysis Loïc Dreano University of Helsinki Abstract
Predicting the Environmental Fate of Pharmaceuticals: A Database for Surface Waters Exposure and Degradation Properties Mael Briand University of Helsinki Abstract
AI with Life: Machine Learning for Antibiotic Screening M. McKerlie University of Surrey Abstract Poster
Analysis of Cancer Mutations Directed Towards Rational Design of Selective Inhibitors for RTKs M. Gorostiola González Leiden University Abstract
LED3Score in De Novo Design of Synthetically Accessible Inhibitors of Monoglyceride Lipase Martin Šícho Leiden University Abstract Poster
Open Source de novo Design and Free Energy Calculation Workflows Mat Bieniek University of Newcastle Abstract
FSM’s of Chemical Nomenclature: Minimising State Machines from Chemical Grammars Michael Blakey NextMove Software Abstract
Conditional Neural Processes for Molecules Miguel Garcia-Ortegon University of Cambridge Abstract
MolScore: A Semi-automated Platform for Generative Model Molecule Scoring and Evaluation in Drug Design Morgan Thomas University of Cambridge Abstract
Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations Paul Katzberger ETH Zurich Abstract
Evaluation of the Papyrus Dataset for Kinase Binding Affinity Prediction Rachael Skyner OMass Therapeutics Abstract
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
Exploring Virtual Libraries using ElectroShape: Efficient ML-guided Descriptor Generation Richard I. Cooper Oxford Drug Design Abstract
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
3D QSAR Model for Binding Affinity Prediction Shyamal K. Nath OpenEye Cadence Molecular Sciences Abstract
Navigating the Orthosteric and Allosteric Structural GPCR Pocketome for Structure-Based Drug Discovery Sonja Peter Sosei Heptares Abstract
BRADSHAW: A System for Automated Molecular Design – Application and Learnings Stephen Pickett GlaxoSmithKline Abstract
Why Should I Put my Results into a Database? – Challenges, FAIR Practices and Modelling Thomas Allam University of Southampton Abstract
Further Steps Towards Predicting Bioactivity by Traversing Knowledge Graphs Terence Egbelo University of Sheffield Abstract
Combining Shape and Electrostatics in a Spectral Geometry-based 3D Molecular Descriptor James Middleton University of Sheffield Abstract
Partial Matching Shape and Coloured-based Applied to Ligand-Based Virtual Screening Savíns Puertas Martín University of Sheffield Abstract