23rd EuroQSAR
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Programme

Indicated times are in CET timezone.
Monday September 26, 2022
14:30Registration
15:00Schrödinger 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)
16:30Opening 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)
16:45Hansch 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)
17:30Fujita 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)
18:15Welcome drink
Tuesday September 27, 2022
08:00Registration
Session 1 - QSAR Without Borders
09:00Session Chair
Prof. Alexander TROPSHA
(UNIVERSITY OF NORTH CAROLINA, Chapel Hill, United States)
09:05Visualizing Data at Scale: Complex Science, Unruly Users, and the Vitruvian Triad (PL01)
Dr Dimitris AGRAFIOTIS
(PFIZER, Philadelphia, United States)
09:45Deep Docking - Deep Learning Based QSAR Approach for Augmenting Structure-Based Drug Discovery (SL01)
Prof. Artem CHERKASOV
(UNIVERSITY OF BC, VANCOUVER PROSTATE CENTRE, Vancouver, Canada)
10:153D Pride Without 2D Prejudice: Bias-Controlled Multi-Level Generative Models for Structure-Based Ligand Design (OC01)
Dr Carl POELKING
(ASTEX PHARMACEUTICALS, Cambridge, United Kingdom)
10:35Coffee break
Session 2 - Chemical Space Annotation and Expansion
11:05Session Chair
Prof. Andrew R. LEACH
(EMBL-EBI, Hinxton, United Kingdom)
11:10Cheminformatics for Next Generation Make-on-Demand Compound Catalogs (PL02)
Prof. Matthias RAREY
(UNIVERSITY OF HAMBOURG, Hamburg, Germany)
11:50Integrating Toxicity and Metabolism Prediction (SL02)
Prof. Johannes KIRCHMAIR
( UNIVERSITY OF VIENNA, Vienna, Austria)
12:20Chemography Concept in Chemical Space Analysis (SL03)
Prof. Alexandre VARNEK
(UNIVERSITY OF STRASBOURG, Strasbourg, France)
12:50Lunch, Exhibition & Posters
13:00WuXi AppTec workshop : "Introduction to Self-Service DNA-Encoded libraries (DELs)"
Dr Alex SATZ
(WUXI APPTEC, Basel, Switzerland)
Session 3 - Network Medicine
14:20Session Chair
Prof. Rob RUSSELL
(HEIDELBERG UNIVERSITY, Heidelberg, Germany)
14:25Combining Multi-Omics and Network Knowledge to Study Diseases and Therapies (PL03)
Prof. Julio SAEZ-RODRIGUEZ
(HEIDELBERG UNIVERSITY, Heidelberg, Germany)
15:05Disentangling Host and Microbiome Contributions to Drug Pharmacokinetics and Toxicity (SL04)
Dr Maria ZIMMERMANN
(EMBL, Heidelberg, Germany)
15:35Multi-Target QSAR Modeling for the Identification of Novel Inhibitors Against Alzheimer's Disease (OC02)
Mr Vinay KUMAR
(JADAVPUR UNIVERSITY, Kolkata, India)
15:55Coffee Break
Session 4 - In Memoriam - Peter Goodford
16:25Session Chair
Prof. Rebecca WADE
(HEIDELBERG UNIVERSITY AND HITS, Heidelberg, Germany)
16:30Structure-Activity Relationships from Drug-Receptor Complexes Using the Comparative Binding Energy (Combine) Method (SL05)
Prof. Federico GAGO
(UNIVERSITY OF ALCALA, Alcala de Henares, Spain)
17:0040 years of Molecular Interaction Fields (SL06)
Prof. Gabriele CRUCIANI
(UNIVERSITY OF PERUGIA, Perugia, Italy)
17:30Meeting in courtyard for group picture
17:40Poster Session 1 - odd numbers
Wednesday September 28, 2022
Session 5 - Challenges in GPCR Drug Design
09:00Session Chair
Prof. Federico GAGO
(UNIVERSITY OF ALCALA, Alcala de Henares, Spain)
09:05Efficient 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)
09:45Quantifying GPCR Signaling in an Oligomeric Context (SL07)
Dr Jesús GIRALDO
(AUTONOMOUS UNIVERSITY OF BARCELONA, Bellaterra, Spain)
10:15Opportunities and Challenges in GPCR SBDD: Finding the Sweet Spots (SL08)
Dr Pierre MATRICON
(SOSEI HEPTARES, Cambridge, United Kingdom)
10:45Coffee break
Session 6 - Modelling Drug Safety
11:15Session Chair
Prof. Klaus-Jürgen SCHLEIFER
(BASF, Ludwigshafen, Germany)
11:20Enhancing Confidence in Computational Methods for the Evaluation of Drug Safety (PL05)
Dr Alessandra RONCAGLIONI
(MARIO NEGRI INSTITUTE FOR PHARMACOLOGICAL RESEARCH, Milano, Italy)
12:00Machine Learning for Early Toxicity Detection at Bayer (SL09)
Dr Floriane MONTANARI
(BAYER AG, Berlin, Germany)
12:30Translational Safety Meets Pharmacovigilance (SL10)
Dr Jordi MESTRES (IMIM HOSPITAL DEL MAR MEDICAL RESEARCH INSTITUTE, Barcelona, Spain)
 (SANOFI-AVENTIS DEUTSCHLAND GMBH)
13:00Lunch, Exhibition & Posters
13:15Workshop: "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
14:30Session Chair
Prof. Andrea CAVALLI
(UNIVERSITY OF BOLOGNA AND IIT, Bologna, Italy)
14:35Mesoscale Simulations Reveal Unseen Vulnerabilities of Viral Glycoproteins (PL06)
Prof. Rommie AMARO
(UNIVERSITY OF CALIFORNIA, San Diego, United States)
15:15Free Energy Predictions Using Deep Learning in Combination with Targeted Free Energy Perturbations (OC03)
Ms Soo Jung LEE
(UNIVERSITY OF BASEL, Basel, Switzerland)
15:35What 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)
15:55Coffee break
Session 8 - Modelling Drug Transport Mechanisms
16:25Session Chair
Dr Ulrike UHRIG
(EMBL, Heidelberg, Germany)
16:30Insights into the Passive Membrane Permeation Process of Cyclic Peptides (PL07)
Prof. Sereina RINIKER
(ETH ZÜRICH, ZURICH, Switzerland)
17:10Contextualizing Ligand-Transporter Interactions with Data-Driven Approaches (SL11)
Dr Barbara ZDRAZIL
(EMBL-EBI, Hinxton, United Kingdom)
17:40Derivation of Molecular Substructures Enhancing Drug Activity in Gram-Negative Bacteria (OC05)
Mr Dominik GURVIC
(UNIVERSITY OF DUNDEE, Dundee, United Kingdom)
18:00Poster Session 2 - even numbers
Thursday September 29, 2022
Session 9 - Predicting Off-Target Pharmacology
09:00Session Chair
Prof. Fred HAMPRECHT
(HEIDELBERG UNIVERSITY, Heidelberg, Germany)
09:05Promiscuity of Ligand Binding: From Off-target Prediction to Fragment-based Design (PL08)
Prof. Oliver KOCH
(UNIVERSITY OF MÜNSTER, Münster, Germany)
09:45Assessing 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)
10:15The 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)
10:35Coffee break
Session 10 - Artificial Intelligence in Drug Discovery
11:05Session Chair
Prof. Tudor I. OPREA
(ROIVANT SCIENCES INC., Albuquerque, United States)
11:10Towards Machine Learning-Driven Drug Development (PL09)
Prof. Olivier ELEMENTO
(CORNELL UNIVERSITY, New York, United States)
11:50The Challenges Associated with Building Accurate Predictive Cytochrome P450 Inhibition Models Using Machine Learning Approaches (SL13)
Dr Petrina KAMYA
(INSILICO MEDICINE, Hong Kong, Hong Kong)
12:20Fragment-Based and Pocket-Focused Library Design by Protein-Applied Computer Vision and Deep Generative Linking (OC07)
Dr Didier ROGNAN
(CNRS, Illkirch, France)
12:40Lunch & Exhibition
13:05QCMS General Meeting (Open to all attendees)
Session 11 - New Modes of Target Interaction
14:10Session Chair
Prof. Christian KLEIN
(HEIDELBERG UNIVERSITY, Heidelberg, Germany)
14:15Exploring Alchemical Binding Free Energy Calculations in Drug Discovery (PL10)
Dr Gary TRESADERN
(JANSSEN, Beerse, Belgium)
14:55Covalent Reversible Inhibition of Rhodesain; A Key Player in African Sleeping Sickness (SL14)
Prof. Tanja SCHIRMEISTER
(UNIVERSITY OF MAINZ, Mainz, Germany)
15:25In Silico Design of Tubulin Activity Modulators (OC08)
Dr Dragos HORVATH
(CNRS , Strasbourg, France)
15:45Coffee break
Session 12 - New Trends in Quantum Mechanics
16:15Session Chair
Prof. Frauke GRÄTER
(HEIDELBERG UNIVERSITY & HITS, Heidelberg, Germany)
16:20Enhanced Sampling Atomistic Simulations for The Estimation of Drug Binding Kinetics (PL11)
Prof. Paolo CARLONI
(FORSCHUNGSZENTRUM JÜLICH, Jülich, Germany)
17:00QRNN: Transferable Neural Network for Potential Energy Surfaces of Closed-Shell Organic Molecules Including Ions (OC09)
Dr Stephan EHRLICH
(SCHRÖDINGER GMBH, Mannheim, Germany)
17:20Multiscale 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)
17:45Erasmus 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)
20:00Symposium Banquet
Friday September 30, 2022
Session 13 - The Challenges Ahead
09:00Session Chair
Dr Friedrich RIPPMANN
(MERCK HEALTHCARE KGAA, Darmstadt, Germany)
09:05Can Humans Learn from Machine Learning in Drug Discovery? (PL12)
Prof. Tudor I. OPREA
(ROIVANT SCIENCES INC., Albuquerque, United States)
09:45Neural Networks Learning Computational Chemistry (SL16)
Dr Olexandr ISAYEV
(CARNEGIE MELLON UNIVERSITY, Pittsburgh, United States)
10:15Privacy-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)
10:35Coffee break
Session 14 - Award Lectures 2022
11:05Session Chair
Prof. Andrea CAVALLI (UNIVERSITY OF BOLOGNA AND IIT, Bologna, Italy)
Prof. Tudor I. OPREA (ROIVANT SCIENCES INC., Albuquerque, United States)
11:10Hansch Award Lecture 2022 (AL03)
Data-Driven Methods for Active Compound Design and Risk Assessment
Prof. Andrea VOLKAMER
(SAARLAND UNIVERSITY, Saarbrücken, Germany)
11:55Fujita 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)
12:40Closing Ceremony
Prof. Rebecca WADE (HEIDELBERG UNIVERSITY AND HITS, Heidelberg, Germany)
Dr Jordi MESTRES (IMIM HOSPITAL DEL MAR MEDICAL RESEARCH INSTITUTE, Barcelona, Spain)
13:00Erasmus 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)

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