23rd EuroQSAR

23rd European Symposium on Quantitative Structure-Activity Relationship

Integrative Data-Intensive Approaches to Drug Design

 Heidelberg, Germany    September 26-30, 2022

Programme

Indicated times are in CET timezone.

14:30

Registration

15:00

Schrödinger workshop: "QSAR Expert in a Box: Automated Machine Learning for ADMET properties"

Dr Anna BOCHICCHIO
SCHRÖDINGER GMBH, München, Germany
Dr Stephan EHRLICH
SCHRÖDINGER GMBH, Mannheim, Germany
16:30

Opening Ceremony

Prof. Rebecca WADE
HEIDELBERG UNIVERSITY AND HITS, Heidelberg, Germany

Award Lectures 2020

Session Chair

Prof. Andrea CAVALLI
UNIVERSITY OF BOLOGNA AND IIT, Bologna, Italy
Prof. Tudor I. OPREA
ROIVANT SCIENCES INC., Albuquerque, United States
16:45

Hansch Award Lecture 2020 (AL01)
Multi-scaling the CRISPR-Cas Revolution from Gene Editing to Viral Detection

Dr Giulia PALERMO
UNIVERSITY OF CALIFORNIA RIVERSIDE, Riverside, United States
17:30

Fujita Award Lecture 2020 (AL02)
Set-Theoretic Analysis of Ligand-Target Datasets - An Intuitionistic Fuzzy Set Approach
Prof. Vogt will stand in for Prof. Maggiora, awardee of the Fujita Award 2020.

Prof. Gerald M. MAGGIORA
UNIVERSITY OF ARIZONA, Tucson, United States
Dr Martin VOGT
UNIVERSITY OF BONN, Bonn, Germany
18:15

Welcome drink

08:00

Registration

Session 1 - QSAR Without Borders

09:00

Session Chair

Prof. Alexander TROPSHA
UNIVERSITY OF NORTH CAROLINA, Chapel Hill, United States
09:05

Visualizing Data at Scale: Complex Science, Unruly Users, and the Vitruvian Triad (PL01)

Dr Dimitris AGRAFIOTIS
PFIZER, Philadelphia, United States
09:45

Deep Docking - Deep Learning Based QSAR Approach for Augmenting Structure-Based Drug Discovery (SL01)

Prof. Artem CHERKASOV
UNIVERSITY OF BC, VANCOUVER PROSTATE CENTRE, Vancouver, Canada
10:15

3D Pride Without 2D Prejudice: Bias-Controlled Multi-Level Generative Models for Structure-Based Ligand Design (OC01)

Dr Carl POELKING
ASTEX PHARMACEUTICALS, Cambridge, United Kingdom
10:35

Coffee break

Session 2 - Chemical Space Annotation and Expansion

11:05

Session Chair

Prof. Andrew R. LEACH
EMBL-EBI, Hinxton, United Kingdom
11:10

Cheminformatics for Next Generation Make-on-Demand Compound Catalogs (PL02)

Prof. Matthias RAREY
UNIVERSITY OF HAMBOURG, Hamburg, Germany
11:50

Integrating Toxicity and Metabolism Prediction (SL02)

Prof. Johannes KIRCHMAIR
UNIVERSITY OF VIENNA, Vienna, Austria
12:20

Chemography Concept in Chemical Space Analysis (SL03)

Prof. Alexandre VARNEK
UNIVERSITY OF STRASBOURG, Strasbourg, France
12:50

Lunch, Exhibition & Posters

13:00

WuXi AppTec workshop : "Introduction to Self-Service DNA-Encoded libraries (DELs)"

Dr Alex SATZ
WUXI APPTEC, Basel, Switzerland

Session 3 - Network Medicine

14:20

Session Chair

Prof. Rob RUSSELL
HEIDELBERG UNIVERSITY, Heidelberg, Germany
14:25

Combining Multi-Omics and Network Knowledge to Study Diseases and Therapies (PL03)

Prof. Julio SAEZ-RODRIGUEZ
HEIDELBERG UNIVERSITY, Heidelberg, Germany
15:05

Disentangling Host and Microbiome Contributions to Drug Pharmacokinetics and Toxicity (SL04)

Dr Maria ZIMMERMANN
EMBL, Heidelberg, Germany
15:35

Multi-Target QSAR Modeling for the Identification of Novel Inhibitors Against Alzheimer's Disease (OC02)

Mr Vinay KUMAR
JADAVPUR UNIVERSITY, Kolkata, India
15:55

Coffee Break

Session 4 - In Memoriam - Peter Goodford

16:25

Session Chair

Prof. Rebecca WADE
HEIDELBERG UNIVERSITY AND HITS, Heidelberg, Germany
16:30

Structure-Activity Relationships from Drug-Receptor Complexes Using the Comparative Binding Energy (Combine) Method (SL05)

Prof. Federico GAGO
UNIVERSITY OF ALCALA, Alcala de Henares, Spain
17:00

40 years of Molecular Interaction Fields (SL06)

Prof. Gabriele CRUCIANI
UNIVERSITY OF PERUGIA, Perugia, Italy
17:30

Meeting in courtyard for group picture

17:40

Poster Session 1 - odd numbers

Session 5 - Challenges in GPCR Drug Design

09:00

Session Chair

Prof. Federico GAGO
UNIVERSITY OF ALCALA, Alcala de Henares, Spain
09:05

Efficient Computational Strategies for Increasingly Accurate Representations of Metastable Conformational States of G Protein-Coupled Receptors and their Kinetic Relations (PL04)

Prof. Marta FILIZOLA
ICAHN SCHOOL OF MEDICINE AT MOUNT SINAI, New York, United States
09:45

Quantifying GPCR Signaling in an Oligomeric Context (SL07)

Dr Jesús GIRALDO
AUTONOMOUS UNIVERSITY OF BARCELONA, Bellaterra, Spain
10:15

Opportunities and Challenges in GPCR SBDD: Finding the Sweet Spots (SL08)

Dr Pierre MATRICON
SOSEI HEPTARES, Cambridge, United Kingdom
10:45

Coffee break

Session 6 - Modelling Drug Safety

11:15

Session Chair

Prof. Klaus-Jürgen SCHLEIFER
BASF, Ludwigshafen, Germany
11:20

Enhancing Confidence in Computational Methods for the Evaluation of Drug Safety (PL05)

Dr Alessandra RONCAGLIONI
MARIO NEGRI INSTITUTE FOR PHARMACOLOGICAL RESEARCH, Milano, Italy
12:00

Machine Learning for Early Toxicity Detection at Bayer (SL09)

Dr Floriane MONTANARI
BAYER AG, Berlin, Germany
12:30

Translational Safety Meets Pharmacovigilance (SL10)

Dr Jordi MESTRES
IMIM HOSPITAL DEL MAR MEDICAL RESEARCH INSTITUTE, Barcelona, Spain
13:00

Lunch, Exhibition & Posters

13:15

Workshop: "Orienting your career compass" (1h)
Organisers: Giulia Paiardi and Giulia D'Arrigo (HITS, Heidelberg)

Prof. Andrew R. LEACH
EMBL-EBI, Hinxton, United Kingdom
Dr Friedrich RIPPMANN
MERCK HEALTHCARE KGAA, Darmstadt, Germany

Session 7 - Molecular Dynamics and Kinetics

14:30

Session Chair

Prof. Andrea CAVALLI
UNIVERSITY OF BOLOGNA AND IIT, Bologna, Italy
14:35

Mesoscale Simulations Reveal Unseen Vulnerabilities of Viral Glycoproteins (PL06)

Prof. Rommie AMARO
UNIVERSITY OF CALIFORNIA, San Diego, United States
15:15

Free Energy Predictions Using Deep Learning in Combination with Targeted Free Energy Perturbations (OC03)

Ms Soo Jung LEE
UNIVERSITY OF BASEL, Basel, Switzerland
15:35

What Defines the Length of Drug-Target Residence Time of a Small-Molecule Inhibitor: Insights from Molecular Dynamics Simulations (OC04)

Dr Tatu PANTSAR
UNIVERSITY OF EASTERN FINLAND, Kuopio, Finland
15:55

Coffee break

Session 8 - Modelling Drug Transport Mechanisms

16:25

Session Chair

Dr Ulrike UHRIG
EMBL, Heidelberg, Germany
16:30

Insights into the Passive Membrane Permeation Process of Cyclic Peptides (PL07)

Prof. Sereina RINIKER
ETH ZÜRICH, ZURICH, Switzerland
17:10

Contextualizing Ligand-Transporter Interactions with Data-Driven Approaches (SL11)

Dr Barbara ZDRAZIL
EMBL-EBI, Hinxton, United Kingdom
17:40

Derivation of Molecular Substructures Enhancing Drug Activity in Gram-Negative Bacteria (OC05)

Mr Dominik GURVIC
UNIVERSITY OF DUNDEE, Dundee, United Kingdom
18:00

Poster Session 2 - even numbers

Session 9 - Predicting Off-Target Pharmacology

09:00

Session Chair

Prof. Fred HAMPRECHT
HEIDELBERG UNIVERSITY, Heidelberg, Germany
09:05

Promiscuity of Ligand Binding: From Off-target Prediction to Fragment-based Design (PL08)

Prof. Oliver KOCH
UNIVERSITY OF MÜNSTER, Münster, Germany
09:45

Assessing the Suitability of 3D QM-Derived Atomic Hydrophobicity Patterns for Ligand-Target Interactions (SL12)

Prof. F. Javier LUQUE
UNIVERSITY OF BARCELONA, Santa Coloma de Gramenet, Spain
10:15

The Use of Deep Neural Networks on Molecular Dynamics Simulations for the Prediction of Binding Affinities (OC06)

Mr Pierre-Yves LIBOUBAN
INSTITUTE OF ORGANIC AND ANALYTICAL CHEMISTRY, Orléans, France
10:35

Coffee break

Session 10 - Artificial Intelligence in Drug Discovery

11:05

Session Chair

Prof. Tudor I. OPREA
ROIVANT SCIENCES INC., Albuquerque, United States
11:10

Towards Machine Learning-Driven Drug Development (PL09)

Prof. Olivier ELEMENTO
CORNELL UNIVERSITY, New York, United States
11:50

The Challenges Associated with Building Accurate Predictive Cytochrome P450 Inhibition Models Using Machine Learning Approaches (SL13)

Dr Petrina KAMYA
INSILICO MEDICINE, Hong Kong, Hong Kong
12:20

Fragment-Based and Pocket-Focused Library Design by Protein-Applied Computer Vision and Deep Generative Linking (OC07)

Dr Didier ROGNAN
CNRS, Illkirch, France
12:40

Lunch & Exhibition

13:05

QCMS General Meeting (Open to all attendees)

Session 11 - New Modes of Target Interaction

14:10

Session Chair

Prof. Christian KLEIN
HEIDELBERG UNIVERSITY, Heidelberg, Germany
14:15

Exploring Alchemical Binding Free Energy Calculations in Drug Discovery (PL10)

Dr Gary TRESADERN
JANSSEN, Beerse, Belgium
14:55

Covalent Reversible Inhibition of Rhodesain; A Key Player in African Sleeping Sickness (SL14)

Prof. Tanja SCHIRMEISTER
UNIVERSITY OF MAINZ, Mainz, Germany
15:25

In Silico Design of Tubulin Activity Modulators (OC08)

Dr Dragos HORVATH
CNRS , Strasbourg, France
15:45

Coffee break

Session 12 - New Trends in Quantum Mechanics

16:15

Session Chair

Prof. Frauke GRÄTER
HEIDELBERG UNIVERSITY & HITS, Heidelberg, Germany
16:20

Enhanced Sampling Atomistic Simulations for The Estimation of Drug Binding Kinetics (PL11)

Prof. Paolo CARLONI
FORSCHUNGSZENTRUM JÜLICH, Jülich, Germany
17:00

QRNN: Transferable Neural Network for Potential Energy Surfaces of Closed-Shell Organic Molecules Including Ions (OC09)

Dr Stephan EHRLICH
SCHRÖDINGER GMBH, Mannheim, Germany
17:20

Multiscale Molecular Dynamics: An Efficient Tool for Assessing the Affinity and Specificity of Covalent Inhibitors (OC10)

Dr Levente MIHALOVITS
RESEARCH CENTRE FOR NATURAL SCIENCES, Budapest, Hungary
17:45

Erasmus public seminar: An Intuitive Drug Design Suite of Web Applications for Ligand-Based and Structure-Based Studies – Part 1 (1h15)

Prof. Rino RAGNO
SAPIENZA ROME UNIVERSITY, Roma, Italy
20:00

Symposium Banquet

Session 13 - The Challenges Ahead

09:00

Session Chair

Dr Friedrich RIPPMANN
MERCK HEALTHCARE KGAA, Darmstadt, Germany
09:05

Can Humans Learn from Machine Learning in Drug Discovery? (PL12)

Prof. Tudor I. OPREA
ROIVANT SCIENCES INC., Albuquerque, United States
09:45

Neural Networks Learning Computational Chemistry (SL16)

Dr Olexandr ISAYEV
CARNEGIE MELLON UNIVERSITY, Pittsburgh, United States
10:15

Privacy-Preserving Federated Learning at Unprecedented Scale Boosts Predictive Performance of Structure-Activity Modelling in Drug Discovery (OC11)

Dr Noé STURM
NOVARTIS, Huningue, France
Dr Wouter HEYNDRICKX
JANSSEN PHARMACEUTICALS, Beerse, Belgium
Dr Tobias MORAWIETZ
BAYER AG, Wuppertal, Germany
Dr Lewis MERVIN
ASTRAZENECA, Cambridge, United Kingdom
10:35

Coffee break

Session 14 - Award Lectures 2022

11:05

Session Chair

Prof. Andrea CAVALLI
UNIVERSITY OF BOLOGNA AND IIT, Bologna, Italy
Prof. Tudor I. OPREA
ROIVANT SCIENCES INC., Albuquerque, United States
11:10

Hansch Award Lecture 2022 (AL03)
Data-Driven Methods for Active Compound Design and Risk Assessment

Prof. Andrea VOLKAMER
SAARLAND UNIVERSITY, Saarbrücken, Germany
11:55

Fujita Award Lecture 2022 (AL04)
Consulting the Experiment: Are our Currently Applied Computational Drug-Design Tools Comprehensive Enough

Prof. Gerhard KLEBE
PHILIPPS-UNIVERSITY MARBURG, Marburg, Germany
12:40

Closing Ceremony

Prof. Rebecca WADE
HEIDELBERG UNIVERSITY AND HITS, Heidelberg, Germany
Dr Jordi MESTRES
IMIM HOSPITAL DEL MAR MEDICAL RESEARCH INSTITUTE, Barcelona, Spain
13:00

Erasmus public seminar: An Intuitive Drug Design Suite of Web Applications for Ligand-Based and Structure-Based Studies – Part 2 (1h)

Prof. Rino RAGNO
SAPIENZA ROME UNIVERSITY, Roma, Italy