Scientific Program


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 – 18:00REGISTRATIONAtrium Lounge
15:00 – 17:00PRE-CONFERENCE WORKSHOPS (abstracts) 
15:00 – 17:00De novo design of novel compounds to meet multiple property constraints
Chemical Computing Group
15:00 – 17:00KNIME Workshop
17:00 – 18:00FREE TIME 
18:00 – 18:15WELCOMERotonde
18:15 – 19:00KEYNOTE ADDRESS – CSA Trust Mike Lynch Award
RDKit: where did we come from and where are we going?
Gregory Landrum , ETH Zurich slides
19:00 – 22:00RECEPTION DINNER Atrium

Monday, June 13, 2022

8:30 – 12:00Analysis of Large Chemical Data Sets
Chairs: Sereina Riniker, ETH Zurich (08:30-10:00), Francesca Grisoni, Eindhoven University of Technology (10:30-12:00)
8:30 – 9:0025 years of small molecule optimization at Novartis: A retrospective analysis of chemical series evolution
Maximilian Beckers , Novartis Pharma abstract
9:00 – 9:30GeoMine: On-The-Fly Geometric Pattern Mining in Binding Sites
Joel Graef , Universität Hamburg slides
9:30 – 10:00Papyrus – A large scale curated dataset aimed at bioactivity predictions
Olivier Jacques Maurice Béquignon , Leiden University slides
10:00 – 10:30BREAKAtrium
10:30 – 11:00Improving Torsion Library Patterns with SMARTScompare
Patrick Penner , Universität Hamburg slides
11:00 – 11:30PSnpBind: A database of mutated binding site protein-ligand complexes constructed using a
multithreaded virtual screening workflow
Ammar Ammar , Maastricht University
11:30 – 12:00Recent Advances in Chemical Search of Ultra-large Databases
Roger Sayle , NextMove Software slides
12:00 – 13:00LUNCH Atrium
13:00 – 15:00Structure-Activity and Structure-Property Prediction
Chair: Christoph Steinbeck , Friedrich-Schiller-University
13:00 – 13:30Chemical feature visualization to interpret neural network models for toxicity prediction
Moritz Walter, The University of Sheffield slides
13:30 -14:00The Influence of Nonadditivity on Machine Learning and Deep Learning Models
Eva Nittinger , AstraZeneca slides
14:00 – 14:30Challenges of tracking SARS Cov-2 M-protease inhibitors from patents
Christopher Southan , Medicines Discovery Catapult slides
14:30 – 15:00An innovative approach of Toll-like receptor dynamics exploitation for structure optimization
through 3D pharmacophore analysis
Valerij Talagayev, Freie Universität Berlin

Exhibitions and Posters

Chair: Egon Willighagen , Maastricht University
15:00 – 19:30EXHIBITIONAtrium
18:30 – 19:30RECEPTIONAtrium
19:30 – 21:30DINNERAtrium

Tuesday, June 14, 2022

8:30 – 10:00Dealing with Biological Complexity
Chair: Christos Nicolau, Recursion Pharmaceuticals
8:30 – 9:00A Systems Biology Workflow to Support the Diagnosis of Pyrimidine and Urea Cycle Disorders
Denise Slenter , Maastricht University slides
9:00 – 9:30Modeling, Proper Validation, and Discovery of Synergistic Drug Combinations
Eugene Muratov, UNC Chapel Hill
9:30 – 10:00Conformational Chirality and Protein Structure Analysis
Inbal Tuvi-Arad , The Open University of Israel
10:00 – 10:30BREAKAtrium
10:30 – 14:30Structure-Based Approaches
Chairs: Herman van Vlijmen, Janssen (10:30-12:00), Matthias Rarey, Universität Hamburg (13:00-14:30)
10:30 – 11:00Describing protein dynamics for proteochemometric bioactivity prediction: 3DDPDs
Marina Gorostiola González , Leiden University slides
11:00 – 11:30Mechanism of passive membrane permeability from weighted ensemble simulations in the cloud
David LeBard , OpenEye Scientific
11:30 – 12:00Integrated Structural Cheminformatics Analysis Tools for Customisable Chemogenomics Driven
Kinase and GPCR Drug Design

Dominique Sydow , Sosei Heptares slides
12:00 – 13:00LUNCH Atrium
13:00 – 13:30A novel antibiotic target: Identifying bacterial ribosomal assembly inhibitors via 3D
pharmacophore-based virtual screening

Theresa Noonan , Freie Universität Berlin
13:30 – 14:00Dynamic interaction patterns enable characterization of opioid-peptide binding to
the atypical chemokine receptor 3

Kristina Sophie Puls , Freie Universität Berlin
14:00 – 14:30Development 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 – 19:30EXHIBITION
Chair: Frank Oellien , AbbVie
18:30 – 19:30RECEPTIONAtrium
19:30 – 21:30DINNERAtrium

Wednesday, June 15, 2022

8:30 – 12:30Cheminformatics Approaches
Chairs: Andreas Bender, University of Cambridge (8:30-10:00), Peter Ertl , Novartis (10:30-12:30)
8:30 – 9:00Chemical Annotation: A new similarity score for automated design and ranking
Baptiste Canault, GlaxoSmithKline
9:00 – 9:30Conformers Everywhere: Conformer Ensembles, Conformer Energies, 3D-ADMET and Machine Learning Potentials
Andreas Göller , Bayer AG
9:30 – 10:00NFDI4Chem – The National Research Data Infrastructure for Chemistry
Oliver Koepler , TIB – Leibniz Information Centre for Science and Technology
10:00 – 10:30BREAKAtrium
10:30 – 11:00Automated Ligand Design meets Synthesis Planning
Hans Briem, Bayer AG
11:00 – 11:30De novo design of synthetically accessible molecules using an evolutionary algorithm
Alan Kerstjens , University of Antwerp
11:30 – 12:00Assigning Diastereomers by Comparing Experimental and Theoretical IR Spectra
Sereina Riniker, ETH Zurich
12:00 – 12:30Tautomerism analyses in preparation of InChI V2
Marc Christian Nicklaus, IUPAC InChI Tautomerism Group


13:00 – 23:00EXCURSION

Thursday, June 16, 2022

7:30 – 8:30HOTEL CHECK-OUT
8:30 – 13:00Artificial Intelligence Approaches
Chairs: Gerard van Westen , Leiden University (8:30-10:30), Markus Wagener, Grünenthal GmbH (11:00-13:00)
8:30 – 9:00Improved classification of protein function by a localized 3D protein descriptor and deep learning
Karel Johannes van der Weg, Forschungszentrum Jülich
9:00 – 9:30Augmented 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 – 10:00Explaining and avoiding failure modes of artificial intelligence for small molecule design
Maxime Langevin , Sanofi Aventis R&D
10:00 – 10:30Multi-Instance Learning Approach to Predictive Modeling of Molecular Properties: new or well forgotten old?
Pavel Polishchuk, Palacky University
10:30 – 11:00BREAK (AND HOTEL CHECK-OUT)Atrium
11:00 – 11:30Neural Fingerprints: Generating Domain-specific Molecular Fingerprints Using Neural Networks.
Janosch Menke, University of Münster
11:30 – 12:00Ranking generated molecule conformations using deep-learning predicted deviation to target-bound conformations
Benoit Baillif , University of Cambridge slides
12:00 – 12:30Digital Chemistry at Syngenta: From academic labs to industrial applications
Arndt Finkelmann, Syngenta Crop Protection AG
12:30 – 13:00Translating data to predictive models
Akos Tarcsay, ChemAxon Kft
13:00 – 13:15CLOSING REMARKS
13:15 – 14:00LUNCH OR LUNCH BOX
14:00 – 16:00POST-CONFERENCE WORKSHOPS (abstracts)
14:00 – 16:00Reaction Processing with the CACTVS Toolkit

Shuttle buses to Schiphol Airport

13:30 – 14:0013:30 SHUTTLE BUSES TO SCHIPHOL AIRPORT (be at bus 13:25)