Poster session

Poster presenters please note that the recommended poster format is A0 size and landscape orientation.


  1. Molecular modeling simulation studies reveal new potential inhibitors against HPV E6 protein Joel Ricci López  Universidad Nacional Autónoma de México Abstract
  2. SuCOS: A Better Alternative to RMSD for Evaluating Fragment Elaboration and Docking Poses Susan Leung University of Oxford Abstract
  3. Effects of additional compound and protein information on the performance of Macau. Elisa Hernández Muñoz University of Sheffield Abstract  Poster
  4. Consensus QSAR modeling for the toxicity of organic chemicals against Pseudokirchneriella subcapitata using 2D descriptors Kabiruddin Khan Jadavpur University Abstract  Poster
  5. “Intelligent” consensus predictions for daphnia toxicity of agrochemicals Pathan Mohsin Khan National Institute of Pharmaceutical Educational and Research (NIPER) Abstract  Poster
  6. Solubility Prediction in Organic Solvents through a Combination of Cheminformatics and Computational Chemistry Samuel Boobier University of Leeds Abstract
  7. Predicting pleasantness from joint perceptual and structural embedding space Qurrat Ul Ain Accenture Dock Abstract
  8. RTSA – a retrosynthethic analysis method, tools and implementation Ingvar Lagerstedt Eli Lilly Abstract
  9. Accelerating problem solving and decision making in medicinal chemistry through visualisation Paul Hawkins OpenEye Scientific Abstract
  10. The more the merrier: data fusion applied to commercially available fast pKa-prediction methods for small molecules Tuomo Kalliokoski Orion Pharma Abstract  Poster
  11. Ranking of peptides bound to MHC class II using scoring functions and molecular simulations Rodrigo Ochoa University of Antioquia Abstract
  12. Identifying Drug Repositioning Candidates using Comparative Mechanism Enrichment in Neurodegenerative Diseases Daniel Domingo-Fernández Fraunhofer SCAI Abstract  Poster
  13. Identifying Drug Repositioning Candidates using Representation Learning on Heterogeneous Networks Charles Tapley Hoyt Fraunhofer SCAI Abstract  Poster
  14. Identifying high affinity ligands for the Plasma Membrane Monoamine Transporter using proteochemometrics Brandon J. Bongers LACDR Abstract
  15. Combined efforts of in vitro-derived data and computational chemistry for drug-induced liver injury prediction Olivier Béquignon Leiden University Abstract  Poster
  16. REMUS – Alignment-Driven Virtual Screening with Adaptive Scoring Joel Graef University of Hamburg Abstract  Poster
  17. Guacamol: Benchmarking Models for De Novo Molecular Design Marwin Segler BenevolentAI Abstract
  18. A fast ab-initio predictor tool for covalent reactivity estimation Ferruccio Palazzesi Boehringer Ingelheim Pharma GmbH & Co. KG Abstract
  19. Epigenetic Target Fishing through Classification Models based on Statistical-Based Database Fingerprint Similarities Norberto Sánchez Cruz Universidad Nacional Autónoma de México Abstract
  20. Exploring Fragment Spaces with Genetic Algorithms Christian Meyenburg Universität Hamburg Abstract
  21. Understanding and Interpreting How Neural Networks Identify Toxic Compounds Elena Gelzinyte University of Cambridge Abstract  Poster
  22. PickR: Pick diverse R-groups for library design using 3D electrostatics and shape Paolo Tosco Cresset Abstract  Poster
  23. Virtual Toxicity Panel Screens to aid the Medicinal Chemist Ed J Griffen MedChemica Ltd Abstract
  24. Retrosynthetic Analysis and Molecular Pairs, a Match Made in Heaven at Sosei Heptares? Rob Smith Sosei Heptares Abstract
  25. Developing a Robust Method for Automated Assessment of Binding Affinity via Free Energy Perturbation Maximilian Kuhn Cresset/University of Edinburgh Abstract
  26. Structural Chemogenomics in G Protein-Coupled Receptor Drug Discovery Conor Scully Sosei Heptares Abstract
  27. Atom typing based on local atomistic environments and data-driven statistics Loïc Dréano University of Helsinki Abstract
  28. A medicinal chemistry based measure of R group similarity Noel O’Boyle NextMove Software Abstract  Poster
  29. Design hub for early phase drug discovery Andras Stracz ChemAxon Abstract
  30. N- and S-Oxidation Model of the Flavin-containing Monooxygenases Mario Oeren Optibrium Ltd. Abstract
  31. Effective use of small molecule and protein structural data in drug discovery using CSD-CrossMiner Francesca Stanzione The Cambridge Crystallographic Data Centre Abstract
  32. Towards an intuitive measure of similarity in medicinal chemistry space using graph edit cost Wing Ki Wong University of Oxford Abstract  Poster
  33. Improved Compound Library Enhancement with Artificial Intelligence Algorithms from Computer Chess. Roger A. Sayle NextMove Software Abstract  Poster
  34. Artificial Intelligence in De Novo Drug Design Christoph Grebner Sanofi, R&D, Integrated Drug Discovery Abstract
  35. Reaction Class Recommendation in De novo Drug Design Gian Marco Ghiandoni University of Sheffield Abstract  Poster
  36. Reaction Vector Based Monte Carlo Tree Search for De Novo Design James Webster University of Sheffield Abstract  Poster
  37. Using Reduced Graphs to Visualise Lead Optimisation Series Jess Stacey University of Sheffield Abstract Poster
  38. A survey of the multi-target testing experimental practices inferred from the ChEMBL data Ashenafi Legehar University of Helsinki Abstract
  39. Evaluation of normalised prediction intervals for ADME predictions Christina Founti University of Sheffield Abstract