| Monday September 26, 2022 |
| 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 |
|
| Tuesday September 27, 2022 |
| 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 |
|
| Wednesday September 28, 2022 |
| 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) |
Prof. Jordi MESTRES (IMIM HOSPITAL DEL MAR MEDICAL RESEARCH INSTITUTE, Girona, Spain)
(SANOFI-AVENTIS DEUTSCHLAND GMBH) |
| 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 |
|
| Thursday September 29, 2022 |
| 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, Barcelona, 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 Márk 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 |
|
| Friday September 30, 2022 |
| 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)
Prof. Jordi MESTRES (IMIM HOSPITAL DEL MAR MEDICAL RESEARCH INSTITUTE, Girona, 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) |
