Scientific Program
Posters
The RED and BLUE poster session are scheduled below in Monday and Tuesday evening. Poster title and presenters can be found on this page.
Sunday, June 12, 2022
| 12:00 – 18:00 | REGISTRATION | Atrium Lounge |
| 15:00 – 17:00 | PRE-CONFERENCE WORKSHOPS (abstracts) | |
| 15:00 – 17:00 | De novo design of novel compounds to meet multiple property constraints Chemical Computing Group | |
| 15:00 – 17:00 | KNIME Workshop | |
| 17:00 – 18:00 | FREE TIME | |
| 18:00 – 18:15 | WELCOME | Rotonde |
| 18:15 – 19:00 | KEYNOTE ADDRESS – CSA Trust Mike Lynch Award RDKit: where did we come from and where are we going? Gregory Landrum   , ETH Zurich slides | |
| 19:00 – 22:00 | RECEPTION DINNER | Atrium |
Monday, June 13, 2022
| 8:30 – 12:00 | Analysis of Large Chemical Data Sets Chairs: Sereina Riniker, ETH Zurich (08:30-10:00), Francesca Grisoni, Eindhoven University of Technology (10:30-12:00) | Rotonde |
| 8:30 – 9:00 | 25 years of small molecule optimization at Novartis: A retrospective analysis of chemical series evolution Maximilian Beckers , Novartis Pharma abstract | |
| 9:00 – 9:30 | GeoMine: On-The-Fly Geometric Pattern Mining in Binding Sites Joel Graef , Universität Hamburg slides | |
| 9:30 – 10:00 | Papyrus – A large scale curated dataset aimed at bioactivity predictions Olivier Jacques Maurice Béquignon , Leiden University slides | |
| 10:00 – 10:30 | BREAK | Atrium |
| 10:30 – 11:00 | Improving Torsion Library Patterns with SMARTScompare Patrick Penner , Universität Hamburg slides | Rotonde |
| 11:00 – 11:30 | PSnpBind: A database of mutated binding site protein-ligand complexes constructed using a multithreaded virtual screening workflow Ammar Ammar , Maastricht University | |
| 11:30 – 12:00 | Recent Advances in Chemical Search of Ultra-large Databases Roger Sayle , NextMove Software slides | |
| 12:00 – 13:00 | LUNCH | Atrium |
| 13:00 – 15:00 | Structure-Activity and Structure-Property Prediction Chair: Christoph Steinbeck , Friedrich-Schiller-University | Rotonde |
| 13:00 – 13:30 | Chemical feature visualization to interpret neural network models for toxicity prediction Moritz Walter, The University of Sheffield slides | |
| 13:30 -14:00 | The Influence of Nonadditivity on Machine Learning and Deep Learning Models Eva Nittinger , AstraZeneca slides | |
| 14:00 – 14:30 | Challenges of tracking SARS Cov-2 M-protease inhibitors from patents Christopher Southan , Medicines Discovery Catapult slides | |
| 14:30 – 15:00 | An innovative approach of Toll-like receptor dynamics exploitation for structure optimization through 3D pharmacophore analysis Valerij Talagayev, Freie Universität Berlin |
Exhibitions and Posters
| 15:00 – 17:00 | POSTER PRESENTATIONS RED Chair: Egon Willighagen  , Maastricht University | Atrium |
| 15:00 – 19:30 | EXHIBITION | Atrium |
| 18:30 – 19:30 | RECEPTION | Atrium |
| 19:30 – 21:30 | DINNER | Atrium |
Tuesday, June 14, 2022
| 8:30 – 10:00 | Dealing with Biological Complexity Chair: Christos Nicolau, Recursion Pharmaceuticals | Rotonde |
| 8:30 – 9:00 | A Systems Biology Workflow to Support the Diagnosis of Pyrimidine and Urea Cycle Disorders Denise Slenter , Maastricht University slides | |
| 9:00 – 9:30 | Modeling, Proper Validation, and Discovery of Synergistic Drug Combinations Eugene Muratov, UNC Chapel Hill | |
| 9:30 – 10:00 | Conformational Chirality and Protein Structure Analysis Inbal Tuvi-Arad , The Open University of Israel | |
| 10:00 – 10:30 | BREAK | Atrium |
| 10:30 – 14:30 | Structure-Based Approaches Chairs: Herman van Vlijmen, Janssen (10:30-12:00), Matthias Rarey, Universität Hamburg (13:00-14:30) | Rotonde |
| 10:30 – 11:00 | Describing protein dynamics for proteochemometric bioactivity prediction: 3DDPDs Marina Gorostiola González , Leiden University slides | |
| 11:00 – 11:30 | Mechanism of passive membrane permeability from weighted ensemble simulations in the cloud David LeBard , OpenEye Scientific | |
| 11:30 – 12:00 | Integrated Structural Cheminformatics Analysis Tools for Customisable Chemogenomics Driven Kinase and GPCR Drug Design Dominique Sydow , Sosei Heptares slides | |
| 12:00 | GROUP PHOTO | |
| 12:00 – 13:00 | LUNCH | Atrium |
| 13:00 – 13:30 | A novel antibiotic target: Identifying bacterial ribosomal assembly inhibitors via 3D pharmacophore-based virtual screening Theresa Noonan , Freie Universität Berlin | Rotonde |
| 13:30 – 14:00 | Dynamic interaction patterns enable characterization of opioid-peptide binding to the atypical chemokine receptor 3 Kristina Sophie Puls , Freie Universität Berlin | Atrium |
| 14:00 – 14:30 | Development of potent FPR1 antagonists and partial agonists based on structural modelling and a detailed understanding of binding characteristics Sarah Maskri, University of Münster |
Exhibitions and Posters
| 15:00 – 19:30 | EXHIBITION | |
| 15:00 – 17:00 | POSTER PRESENTATIONS BLUE Chair: Frank Oellien , AbbVie | Atrium |
| 18:30 – 19:30 | RECEPTION | Atrium |
| 19:30 – 21:30 | DINNER | Atrium |
Wednesday, June 15, 2022
Excursion
| 13:00 | LUNCH BOXES | |
| 13:00 – 23:00 | EXCURSION |
Thursday, June 16, 2022
| 7:30 – 8:30 | HOTEL CHECK-OUT | |
| 8:30 – 13:00 | Artificial Intelligence Approaches Chairs: Gerard van Westen , Leiden University (8:30-10:30), Markus Wagener, Grünenthal GmbH (11:00-13:00) | Rotonde |
| 8:30 – 9:00 | Improved classification of protein function by a localized 3D protein descriptor and deep learning Karel Johannes van der Weg, Forschungszentrum Jülich | |
| 9:00 – 9:30 | Augmented Hill-Climb improves language-based de novo molecule generation as benchmarked via the open source MolScore platform Morgan Cole Thomas , University of Cambridge slides | |
| 9:30 – 10:00 | Explaining and avoiding failure modes of artificial intelligence for small molecule design Maxime Langevin , Sanofi Aventis R&D | |
| 10:00 – 10:30 | Multi-Instance Learning Approach to Predictive Modeling of Molecular Properties: new or well forgotten old? Pavel Polishchuk, Palacky University | |
| 10:30 – 11:00 | BREAK (AND HOTEL CHECK-OUT) | Atrium |
| 11:00 – 11:30 | Neural Fingerprints: Generating Domain-specific Molecular Fingerprints Using Neural Networks. Janosch Menke, University of Münster | Rotonde |
| 11:30 – 12:00 | Ranking generated molecule conformations using deep-learning predicted deviation to target-bound conformations Benoit Baillif , University of Cambridge slides | |
| 12:00 – 12:30 | Digital Chemistry at Syngenta: From academic labs to industrial applications Arndt Finkelmann, Syngenta Crop Protection AG | |
| 12:30 – 13:00 | Translating data to predictive models Akos Tarcsay, ChemAxon Kft | |
| 13:00 – 13:15 | CLOSING REMARKS | |
| 13:15 – 14:00 | LUNCH OR LUNCH BOX | |
| 14:00 – 16:00 | POST-CONFERENCE WORKSHOPS (abstracts) | |
| 14:00 – 16:00 | Reaction Processing with the CACTVS Toolkit Xemistry |
Shuttle buses to Schiphol Airport
| 13:30 – 14:00 | 13:30 SHUTTLE BUSES TO SCHIPHOL AIRPORT (be at bus 13:25) | |
| 14:30 – 15:00 | 14:30 SHUTTLE BUSES TO SCHIPHOL AIRPORT | |
| 16:15 – 16:45 | 16:15 SHUTTLE BUSES TO SCHIPHOL AIRPORT |