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
9:30 – 10:00	Papyrus – A large scale curated dataset aimed at bioactivity predictions Olivier Jacques Maurice Béquignon , Leiden University
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
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
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

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

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
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