Poster presenters please note that the recommended poster format is A0 size and landscape orientation.
- Molecular modeling simulation studies reveal new potential inhibitors against HPV E6 protein Joel Ricci López Universidad Nacional Autónoma de México Abstract
- SuCOS: A Better Alternative to RMSD for Evaluating Fragment Elaboration and Docking Poses Susan Leung University of Oxford Abstract
- Effects of additional compound and protein information on the performance of Macau. Elisa Hernández Muñoz University of Sheffield Abstract Poster
- Consensus QSAR modeling for the toxicity of organic chemicals against Pseudokirchneriella subcapitata using 2D descriptors Kabiruddin Khan Jadavpur University Abstract Poster
- “Intelligent” consensus predictions for daphnia toxicity of agrochemicals Pathan Mohsin Khan National Institute of Pharmaceutical Educational and Research (NIPER) Abstract Poster
- Solubility Prediction in Organic Solvents through a Combination of Cheminformatics and Computational Chemistry Samuel Boobier University of Leeds Abstract
- Predicting pleasantness from joint perceptual and structural embedding space Qurrat Ul Ain Accenture Dock Abstract
- RTSA – a retrosynthethic analysis method, tools and implementation Ingvar Lagerstedt Eli Lilly Abstract
- Accelerating problem solving and decision making in medicinal chemistry through visualisation Paul Hawkins OpenEye Scientific Abstract
- The more the merrier: data fusion applied to commercially available fast pKa-prediction methods for small molecules Tuomo Kalliokoski Orion Pharma Abstract Poster
- Ranking of peptides bound to MHC class II using scoring functions and molecular simulations Rodrigo Ochoa University of Antioquia Abstract
- Identifying Drug Repositioning Candidates using Comparative Mechanism Enrichment in Neurodegenerative Diseases Daniel Domingo-Fernández Fraunhofer SCAI Abstract Poster
- Identifying Drug Repositioning Candidates using Representation Learning on Heterogeneous Networks Charles Tapley Hoyt Fraunhofer SCAI Abstract Poster
- Identifying high affinity ligands for the Plasma Membrane Monoamine Transporter using proteochemometrics Brandon J. Bongers LACDR Abstract
- Combined efforts of in vitro-derived data and computational chemistry for drug-induced liver injury prediction Olivier Béquignon Leiden University Abstract Poster
- REMUS – Alignment-Driven Virtual Screening with Adaptive Scoring Joel Graef University of Hamburg Abstract Poster
- Guacamol: Benchmarking Models for De Novo Molecular Design Marwin Segler BenevolentAI Abstract
- A fast ab-initio predictor tool for covalent reactivity estimation Ferruccio Palazzesi Boehringer Ingelheim Pharma GmbH & Co. KG Abstract
- Epigenetic Target Fishing through Classification Models based on Statistical-Based Database Fingerprint Similarities Norberto Sánchez Cruz Universidad Nacional Autónoma de México Abstract
- Exploring Fragment Spaces with Genetic Algorithms Christian Meyenburg Universität Hamburg Abstract Poster
- Understanding and Interpreting How Neural Networks Identify Toxic Compounds Elena Gelzinyte University of Cambridge Abstract Poster
- PickR: Pick diverse R-groups for library design using 3D electrostatics and shape Paolo Tosco Cresset Abstract Poster
- Virtual Toxicity Panel Screens to aid the Medicinal Chemist Ed J Griffen MedChemica Ltd Abstract
- Retrosynthetic Analysis and Molecular Pairs, a Match Made in Heaven at Sosei Heptares? Rob Smith Sosei Heptares Abstract
- Developing a Robust Method for Automated Assessment of Binding Affinity via Free Energy Perturbation Maximilian Kuhn Cresset/University of Edinburgh Abstract
- Structural Chemogenomics in G Protein-Coupled Receptor Drug Discovery Conor Scully Sosei Heptares Abstract
- Atom typing based on local atomistic environments and data-driven statistics Loïc Dréano University of Helsinki Abstract
- A medicinal chemistry based measure of R group similarity Noel O’Boyle NextMove Software Abstract Poster
- Design hub for early phase drug discovery Andras Stracz ChemAxon Abstract
- N- and S-Oxidation Model of the Flavin-containing Monooxygenases Mario Oeren Optibrium Ltd. Abstract
- Effective use of small molecule and protein structural data in drug discovery using CSD-CrossMiner Francesca Stanzione The Cambridge Crystallographic Data Centre Abstract
- Towards an intuitive measure of similarity in medicinal chemistry space using graph edit cost Wing Ki Wong University of Oxford Abstract Poster
- Improved Compound Library Enhancement with Artificial Intelligence Algorithms from Computer Chess. Roger A. Sayle NextMove Software Abstract Poster
- Artificial Intelligence in De Novo Drug Design Christoph Grebner Sanofi, R&D, Integrated Drug Discovery Abstract
- Reaction Class Recommendation in De novo Drug Design Gian Marco Ghiandoni University of Sheffield Abstract Poster
- Reaction Vector Based Monte Carlo Tree Search for De Novo Design James Webster University of Sheffield Abstract Poster
- Using Reduced Graphs to Visualise Lead Optimisation Series Jess Stacey University of Sheffield Abstract Poster
- A survey of the multi-target testing experimental practices inferred from the ChEMBL data Ashenafi Legehar University of Helsinki Abstract
- Evaluation of normalised prediction intervals for ADME predictions Christina Founti University of Sheffield Abstract
