24th EuroQSAR

24th European Symposium on Quantitative Structure-Activity Relationship

Synergizing AI and Multiscale Modeling for Drug Discovery

 Barcelona, Spain    September 22-26, 2024

Programme


15:00

Registration

17:00

Opening Ceremony

Prof. Jordi MESTRES
UNIVERSITY OF GIRONA, Girona, Spain

Fujita Award Lecture

Session Chair

Prof. Rebecca WADE
HEIDELBERG UNIVERSITY AND HITS, Heidelberg, Germany
17:20

Fujita Award Lecture 2024
Intelligence Aplification is much better than Artificial Intelligence (AL01)

Prof. Gabriele CRUCIANI
UNIVERSITY OF PERUGIA, Perugia, Italy
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

The Taste of Molecules - Advances and Surprises from Modeling and Experiment (PL01)

Prof. Masha NIV
THE HEBREW UNIVERSITY, Rehovot, Israel
09:45

Title to be announced (SL01)

Dr Woody SHERMAN
PSIVANT THERAPEUTICS, Boston, MA, United States
10:15

Oral Communication (OC01)

10:35

Coffee break

Session 2 - Generative models

11:05

Session Chair

Dr Patrick ALOY
INSTITUTE FOR RESEARCH IN BIOMEDICINE (IRB), Barcelona , Spain
11:10

Applying ML/AI to drug design (PL02)

Dr Ola ENGKVIST
ASTRAZENECA, Mölndal, Sweden
11:50

Session Lecture to be announced (SL02)

12:20

Oral Communication (OC02)

12:40

Lunch, Exhibitions & Poster Session

13:00

Company Workshop

Session 3 - Protein Design

14:10

Session Chair

Dr Silvia OSUNA
UNIVERSITY OF GIRONA, Girona, Spain
14:15

De Novo Protein Design: Expanding Sequence & Structure Space, Engineering Dynamics, and Building Synthetic Cellular Signaling (PL03)

Prof. Tanja KORTEMME
UNIVERSITY OF CALIFORNIA SAN FRANCISCO, San Francisco, United States
14:55

Active Learning Processes in Biomolecular Modelling (SL03)

Prof. Victor GUALLAR
BARCELONA SUPERCOMPUTING CENTER, Barcelona, Spain
15:25

Oral Communication (OC03)

15:45

Coffee break

16:15

Session Chair

Session 4 - Hall of Fame

16:15

Session Chair

Prof. Modesto OROZCO
INSTITUTE FOR RESEARCH IN BIOMEDICINE (IRB), Barcelona, Spain
16:20

Title to be announced (SL04)

Dr Yvonne C. MARTIN
ABBVIE, North Chicago, IL, United States
16:50

From LogP to Early Human Dose Projections (SL05)

Dr Ingo MÜGGE
ALKERMES, Waltham, MA, United States
17:20

Poster Session

Session 5 - Ultra-Large Chemical Spaces

09:00

Session Chair

Dr Barbara ZDRAZIL
EMBL-EBI, Hinxton, United Kingdom
09:05

Chemical Space from First Principles (PL04)

Prof. Jean-Louis REYMOND
UNIVERSITY OF BERN, Bern, Switzerland
09:45

Structure-based Exploration of the Chemical Space Supported by Machine Learning (SL06)

Prof. Francesco GENTILE
UNIVERSITY OF OTTAWA, Ottawa, Canada
10:15

Oral Communication (OC04)

10:35

Coffee break

Session 6 - New Drug Modalities

11:05

Session Chair

Dr Albert A. ANTOLIN
CATALAN INSTITUTE OF ONCOLOGY - IDIBELL, Barcelona, Spain
11:10

Modelling a (New) Modality: Computational Tools for Peptide Design (PL05)

Dr Thomas FOX
BOEHRINGER INGELHEIM PHARMA GMBH & CO KG, Biberach, Germany
11:50

Session Lecture to be announced (SL07)

12:20

Oral Communication (OC05)

12:40

Lunch, Exhibitions & Poster Session

13:00

Company Workshop

Session 7 - Synthetic Data

14:10

Session Chair

Dr Roger ESTRADA-TEJEDOR
IQS SCHOOL OF ENGINEERING - URL, Barcelona, Spain
14:15

Title to be announced (PL06)

Prof. Faisal MAHMOOD
HARVARD UNIVERSITY, Boston, MA, United States
14:55

Session Lecture to be announced (SL08)

15:25

Oral Communication (OC06)

15:45

Coffee break

Session 8 - New Trends in Molecular Dynamics

16:15

Session Chair

Prof. Giovanni BOTTEGONI
UNIVERSITY OF URBINO, Urbino, Italy
16:20

Enzyme Mechanism and Dynamics in Drug Resistance, Evolution and Catalyst Design (PL07)

Prof. Adrian J MULHOLLAND
UNIVERSITY OF BRISTOL, Bristol, United Kingdom
17:00

Title to be announced (SL09)

Dr Gianni DE FABRITIIS
ACELLERA, Barcelona , Spain
17:30

Oral Communication (OC07)

17:50

Poster Session

Session 9 - Artificial Intelligence in Drug Discovery

09:00

Session Chair

Prof. Tudor I. OPREA
EXPERT SYSTEMS INC., San Diego, CA, United States
09:05

The CACHE Computational Hit Finding Initiative: Latest Results and Learnings (PL08)

Dr Matthieu SCHAPIRA
UNIVERSITY OF TORONTO, Toronto, Canada
09:45

Session Lecture to be announced (SL10)

10:15

Oral Communication (OC08)

10:35

Coffee break

Session 10 - Translational Safety

11:05

Session Chair

Dr Scott BOYER
CHEMOTARGETS, Barcelona, Spain
11:10

Computational Embryology and Predictive Toxicology (PL09)

Dr Thomas B. KNUDSEN
US EPA, Madison, WI, United States
11:50

Translating Safety: Data Pipelines from Substance IDs to Toxicological Risk-Assessments with QSARs in the middle (SL11)

Dr Daniel MUCS
JAPAN TOBACCO INTENATIONAL, Geneva, Switzerland
12:20

Oral Communication (OC09)

12:40

Lunch, Exhibitions & Poster Session

13:05

QCMS General Assembly (open to all)

Session 11 - Multiscale Modelling

14:10

Session Chair

Prof. Andrea CAVALLI
UNIVERSITY OF BOLOGNA AND IIT, Bologna, Italy
14:15

Title to be announced (PL10)

Prof. Pia ABEL-ZUR WIESCH
UNIVERSITY SIEGEN, Siegen, Germany
14:55

Session Lecture to be announced (SL12)

15:25

Oral Communication (OC10)

15:45

Coffee break

Session 12 - Target-Oriented Drug Discovery

16:15

Session Chair

Prof. Harel WEINSTEIN
CORNELL UNIVERSITY, New York, United States
16:20

Targeting the Active Site of Splicing Machines (PL11)

Dr Marco DE VIVO
ITALIAN INSTITUTE OF TECHNOLOGY, Genova, Italy
17:00

Understanding Molecular Recognition and Protein-Ligand Binding (SL13)

Prof. William L. JORGENSEN
YALE UNIVERSITY, New Haven, United States
17:30

Title to be announced (OC11)

Dr Maria-José FALAGUERA
EMBL-EBI, Hinxton, United Kingdom
20:00

Conference dinner

Session 13 - The Challenges Ahead

09:00

Session Chair

Prof. Jordi MESTRES
UNIVERSITY OF GIRONA, Girona, Spain
09:05

Title to be announced (PL12)

Dr John OVERINGTON
EXSCIENTIA, Oxford , United Kingdom
09:45

Chemistry42: Combining Generative Chemistry and Next-Generation Binding Free Energy Engine for Lead Identification and Optimization (SL14)

Dr Alex ALIPER
INSILICO MEDICINE, Abu Dhabi, United Arab Emirates
10:15

Oral Communication (OC12)

10:35

Coffee break

Hansch Award Lectures

11:05

Session Chair

Prof. Rebecca WADE
HEIDELBERG UNIVERSITY AND HITS, Heidelberg, Germany
11:10

Hansch Award Lecture 2024
Combining MD Simulations and Machine Learning for the Study of Biomolecular Systems (AL02)

Prof. Sereina RINIKER
ETH ZÜRICH, Zurich, Switzerland
11:50

Hansch Award Lecture 2024 (AL03)

Prof. Philippe SCHWALLER
ECOLE POLYTECHNIQUE FÉDÉRALE DE LAUSANNE (EPLF), Lausanne, Switzerland
12:30

Closing Ceremony

Prof. Jordi MESTRES
UNIVERSITY OF GIRONA, Girona, Spain