23rd EuroQSAR

23rd European Symposium on Quantitative Structure-Activity Relationship

Integrative Data-Intensive Approaches to Drug Design

 Heidelberg, Germany    September 26-30, 2022

A. Award Lectures

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

Prof. Gerhard KLEBE
Prof. Gerhard KLEBE
PHILIPPS-UNIVERSITY MARBURG, Marburg, Germany
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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
Prof. Gerald M. MAGGIORA
UNIVERSITY OF ARIZONA, Tucson, United States
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Dr Martin VOGT
Dr Martin VOGT
UNIVERSITY OF BONN, Bonn, Germany
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Hansch Award Lecture 2020 (AL01)
Multi-scaling the CRISPR-Cas Revolution from Gene Editing to Viral Detection

Dr Giulia PALERMO
Dr Giulia PALERMO
UNIVERSITY OF CALIFORNIA RIVERSIDE, Riverside, United States
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Hansch Award Lecture 2022 (AL03)
Data-Driven Methods for Active Compound Design and Risk Assessment

Prof. Andrea VOLKAMER
Prof. Andrea VOLKAMER
SAARLAND UNIVERSITY, Saarbrücken, Germany
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B. Plenary Lectures

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

Dr Dimitris AGRAFIOTIS
Dr Dimitris AGRAFIOTIS
PFIZER, Philadelphia, United States
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Mesoscale Simulations Reveal Unseen Vulnerabilities of Viral Glycoproteins (PL06)

Prof. Rommie AMARO
Prof. Rommie AMARO
UNIVERSITY OF CALIFORNIA, San Diego, United States
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Enhanced Sampling Atomistic Simulations for The Estimation of Drug Binding Kinetics (PL11)

Prof. Paolo CARLONI
Prof. Paolo CARLONI
FORSCHUNGSZENTRUM JÜLICH, Jülich, Germany
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Towards Machine Learning-Driven Drug Development (PL09)

Prof. Olivier ELEMENTO
Prof. Olivier ELEMENTO
CORNELL UNIVERSITY, New York, United States
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Efficient Computational Strategies for Increasingly Accurate Representations of Metastable Conformational States of G Protein-Coupled Receptors and their Kinetic Relations (PL04)

Prof. Marta FILIZOLA
Prof. Marta FILIZOLA
ICAHN SCHOOL OF MEDICINE AT MOUNT SINAI, New York, United States
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Promiscuity of Ligand Binding: From Off-target Prediction to Fragment-based Design (PL08)

Prof. Oliver KOCH
Prof. Oliver KOCH
UNIVERSITY OF MÜNSTER, Münster, Germany
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Can Humans Learn from Machine Learning in Drug Discovery? (PL12)

Prof. Tudor I. OPREA
Prof. Tudor I. OPREA
ROIVANT SCIENCES INC., Albuquerque, United States
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Cheminformatics for Next Generation Make-on-Demand Compound Catalogs (PL02)

Prof. Matthias RAREY
Prof. Matthias RAREY
UNIVERSITY OF HAMBOURG, Hamburg, Germany
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Insights into the Passive Membrane Permeation Process of Cyclic Peptides (PL07)

Prof. Sereina RINIKER
Prof. Sereina RINIKER
ETH ZÜRICH, ZURICH, Switzerland
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Enhancing Confidence in Computational Methods for the Evaluation of Drug Safety (PL05)

Dr Alessandra RONCAGLIONI
Dr Alessandra RONCAGLIONI
MARIO NEGRI INSTITUTE FOR PHARMACOLOGICAL RESEARCH, Milano, Italy
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Combining Multi-Omics and Network Knowledge to Study Diseases and Therapies (PL03)

Prof. Julio SAEZ-RODRIGUEZ
Prof. Julio SAEZ-RODRIGUEZ
HEIDELBERG UNIVERSITY, Heidelberg, Germany
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Exploring Alchemical Binding Free Energy Calculations in Drug Discovery (PL10)

Dr Gary TRESADERN
Dr Gary TRESADERN
JANSSEN, Beerse, Belgium
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C. Session Lectures

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

Prof. Artem CHERKASOV
Prof. Artem CHERKASOV
UNIVERSITY OF BC, VANCOUVER PROSTATE CENTRE, Vancouver, Canada
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40 years of Molecular Interaction Fields (SL06)

Prof. Gabriele CRUCIANI
Prof. Gabriele CRUCIANI
UNIVERSITY OF PERUGIA, Perugia, Italy
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Structure-Activity Relationships from Drug-Receptor Complexes Using the Comparative Binding Energy (Combine) Method (SL05)

Prof. Federico GAGO
Prof. Federico GAGO
UNIVERSITY OF ALCALA, Alcala de Henares, Spain
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Quantifying GPCR Signaling in an Oligomeric Context (SL07)

Dr Jesús GIRALDO
Dr Jesús GIRALDO
AUTONOMOUS UNIVERSITY OF BARCELONA, Bellaterra, Spain
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Neural Networks Learning Computational Chemistry (SL16)

Dr Olexandr ISAYEV
Dr Olexandr ISAYEV
CARNEGIE MELLON UNIVERSITY, Pittsburgh, United States

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

Dr Petrina KAMYA
Dr Petrina KAMYA
INSILICO MEDICINE, Hong Kong, Hong Kong

Integrating Toxicity and Metabolism Prediction (SL02)

Prof. Johannes KIRCHMAIR
Prof. Johannes KIRCHMAIR
UNIVERSITY OF VIENNA, Vienna, Austria
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Assessing the Suitability of 3D QM-Derived Atomic Hydrophobicity Patterns for Ligand-Target Interactions (SL12)

Prof. F. Javier LUQUE
Prof. F. Javier LUQUE
UNIVERSITY OF BARCELONA, Santa Coloma de Gramenet, Spain
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Opportunities and Challenges in GPCR SBDD: Finding the Sweet Spots (SL08)

Dr Pierre MATRICON
Dr Pierre MATRICON
SOSEI HEPTARES, Cambridge, United Kingdom
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Translational Safety Meets Pharmacovigilance (SL10)

Dr Jordi MESTRES
Dr Jordi MESTRES
IMIM HOSPITAL DEL MAR MEDICAL RESEARCH INSTITUTE, Barcelona, Spain
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Machine Learning for Early Toxicity Detection at Bayer (SL09)

Dr Floriane MONTANARI
Dr Floriane MONTANARI
BAYER AG, Berlin, Germany
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Covalent Reversible Inhibition of Rhodesain; A Key Player in African Sleeping Sickness (SL14)

Prof. Tanja SCHIRMEISTER
Prof. Tanja SCHIRMEISTER
UNIVERSITY OF MAINZ, Mainz, Germany

Chemography Concept in Chemical Space Analysis (SL03)

Prof. Alexandre VARNEK
Prof. Alexandre VARNEK
UNIVERSITY OF STRASBOURG, Strasbourg, France
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Contextualizing Ligand-Transporter Interactions with Data-Driven Approaches (SL11)

Dr Barbara ZDRAZIL
Dr Barbara ZDRAZIL
EMBL-EBI, Hinxton, United Kingdom
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Disentangling Host and Microbiome Contributions to Drug Pharmacokinetics and Toxicity (SL04)

Dr Maria ZIMMERMANN
Dr Maria ZIMMERMANN
EMBL, Heidelberg, Germany
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D. Oral Communications

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

Dr Stephan EHRLICH
Dr Stephan EHRLICH
SCHRÖDINGER GMBH, Mannheim, Germany

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

Mr Dominik GURVIC
Mr Dominik GURVIC
UNIVERSITY OF DUNDEE, Dundee, United Kingdom
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In Silico Design of Tubulin Activity Modulators (OC08)

Dr Dragos HORVATH
Dr Dragos HORVATH
CNRS , Strasbourg, France
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Multi-Target QSAR Modeling for the Identification of Novel Inhibitors Against Alzheimer's Disease (OC02)

Mr Vinay KUMAR
Mr Vinay KUMAR
JADAVPUR UNIVERSITY, Kolkata, India
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Free Energy Predictions Using Deep Learning in Combination with Targeted Free Energy Perturbations (OC03)

Ms Soo Jung LEE
Ms Soo Jung LEE
UNIVERSITY OF BASEL, Basel, Switzerland
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The Use of Deep Neural Networks on Molecular Dynamics Simulations for the Prediction of Binding Affinities (OC06)

Mr Pierre-Yves LIBOUBAN
Mr Pierre-Yves LIBOUBAN
INSTITUTE OF ORGANIC AND ANALYTICAL CHEMISTRY, Orléans, France
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Multiscale Molecular Dynamics: An Efficient Tool for Assessing the Affinity and Specificity of Covalent Inhibitors (OC10)

Dr Levente MIHALOVITS
Dr Levente MIHALOVITS
RESEARCH CENTRE FOR NATURAL SCIENCES, Budapest, Hungary
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What Defines the Length of Drug-Target Residence Time of a Small-Molecule Inhibitor: Insights from Molecular Dynamics Simulations (OC04)

Dr Tatu PANTSAR
Dr Tatu PANTSAR
UNIVERSITY OF EASTERN FINLAND, Kuopio, Finland
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3D Pride Without 2D Prejudice: Bias-Controlled Multi-Level Generative Models for Structure-Based Ligand Design (OC01)

Dr Carl POELKING
Dr Carl POELKING
ASTEX PHARMACEUTICALS, Cambridge, United Kingdom

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

Dr Didier ROGNAN
Dr Didier ROGNAN
CNRS, Illkirch, France
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Privacy-Preserving Federated Learning at Unprecedented Scale Boosts Predictive Performance of Structure-Activity Modelling in Drug Discovery (OC11)

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