21st EuroQSAR

21st European Symposium on Quantitative Structure-Activity Relationship

Where Molecular Simulations Meet Drug Discovery

 Aptuit Conference Center
Verona, Italy    September 4-8, 2016

Programme


15:00

Registration

17:00

Opening Ceremony

Prof. Andrea CAVALLI
UNIVERSITY OF BOLOGNA AND IIT, Bologna, Italy
Prof. Gabriele COSTANTINO
UNIVERSITY OF PARMA, Parma, Italy

17:30

PL01 - Calculating Ligand-Protein Unbinding Rates

Prof. Michele PARRINELLO
ETH ZURICH, Lugano, Switzerland

18:15

Welcome drink

08:00

Registration

09:00

Welcome word

Dr Henning STEINHAGEN
APTUIT, Verona, Italy

Session 1: Big Data Analysis and Precision Medicine

Session Chair

Prof. Modesto OROZCO
IRB BARCELONA, Barcelona, Spain

09:05

PL02 - Informatics Methods for Understanding Drug Binding and Action

Dr Russ B. ALTMAN
STANFORD UNIVERSITY, Stanford, United States

09:50

KL01 - Multi-Scale Structure-Based Drug Discovery

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

10:20

OC01 - Biosignature Based Drug Design: Impacts of a New Paradigm from a Pharma Perspective

Dr Joerg Kurt WEGNER
JOHNSON & JOHNSON, Beerse, Belgium

10:40

OC02 - Chemical Reactions Mining: Big Data Challenge

Prof. Alexandre VARNEK
UNIVERSITY OF STRASBOURG, Strasbourg, France

11:00

Coffee break

Session 2: QSAR Tools and Applications

Session Chair

Prof. Gerhard ECKER
UNIVERSITY OF VIENNA, Vienna, Austria

11:25

PL03 - QSAR and Environmental Toxicology - From Chemical Structure to Environmental Hazard: Exploiting QSAR for Screening, Prioritization and Safer Alternative's Design

Prof. Paola GRAMATICA
INSUBRIA UNIVERSITY, Varese, Italy

12:10

KL02 - A Method for Incorporating Proprietary SAR Information to Improve (Q)SAR Models without Disclosing Underlying Compounds

Dr Catrin HASSELGREN
LEADSCOPE, Columbus, United States

12:40

OC03 - A Cheminformatics Story Behind 141,000,000$ Molecule

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

13:00

OC04 - How Much Does a Molecule Cost? Molecular Statistics Explains the Big Data Problem In QSPR

Prof. Jaroslaw POLANSKI
UNIVERSITY OF SILESIA, Katowice, Poland

13:20

OC05 - How To Increase the Concordance of the Experimental Data for QSAR Modeling: Case Study for HIV-1 Reverse Transcriptase Inhibitors

Dr Olga TARASOVA
IBMC, Moscow, Russia

13:40

Lunch and Poster session

14:10 - Workshop organised by OpenEye (75 min)

Session 3: Molecular Dynamics Simulations and Related Methods

Session Chair

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

15:40

PL04 - Exploring Protein Dynamics for Ligand Design

Prof. Rebecca WADE
HITS, Heidelberg, Germany

16:25

KL03 - Mechanistic and Inhibition Studies of the ARP2/3 Complex Using Computational Techniques

Dr Zoe COURNIA
BIOMEDICAL RESEARCH FOUNDATION ACADEMY OF ATHENS, Athens, Greece

16:55

Coffee break

17:25

OC06 - Hybrid Modeling Approach to Investigate Antibody Dynamics

Dr Michal VIETH
ELI LILLY & CO, Indianapolis, United States

17:45

OC07 - Finding a Way Toward Binding: A MD Biasing Potential Leading to the Protein-Ligand Complex

Dr Walter ROCCHIA
FONDAZIONE ISTITUTO ITALIANO DI TECNOLOGIA, Genova, Italy

19:00

City Tour for participants

Session 4: Computational Biology and Quantum Enzymology

Session Chair

Prof. Vladimir POROIKOV
INSTITUTE OF BIOMEDICAL CHEMISTRY, Moscow, Russia

09:00

PL05 - Biomolecular Simulations to Assay Enzyme Activity, Ligand Binding and Drug Resistance

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

09:45

KL04 - The Bitter Taste of Molecules: Characterization, Prediction and Connection to Genetic Variants of Human Taste Receptors

Prof. Masha NIV
THE HEBREW UNIVERSITY, Rehovot, Israel

10:15

OC08 - Rigorous Free Energy Calculations Applied to Protein Homology Models

Dr Daniel CAPPEL
SCHRÖDINGER, Mannheim, Germany

10:35

Coffee break

11:05

OC09 - Antagonist Binding of Human Adenosine Receptor in Nearly Physiological Conditions

Prof. Giulia ROSSETTI
RWTH UNIVERSITY AND FZJ, Juelich, Germany

11:25

OC10 - Integrating Molecular Dynamics and Molecular Interaction Fields: A Way to Enhance Structure-Based Virtual Screening

Dr Francesca SPYRAKIS
UNIVERSITY OF TURIN, Torino, Italy

11:45

OC11 - Optimization Algorithms for Chemoinformatics and Material-Informatics

Prof. Hanoch SENDEROWITZ
BAR-ILAN UNIVERSITY, Ramat Gan, Israel

12:05

OC12 - New Insight into the Catalytic and Inhibition Mechanism of the Human Acyl Protein Thioesterase

Dr Martina AUDAGNOTTO
EPF LAUSANNE, Lausanne, Switzerland

12:25

OC13 - Structure-Based Design of Riboswitch Ligands

Prof. Ruth BRENK
UNIVERSITY OF BERGEN, Bergen, Norway

12:45

Lunch and Poster Session

Session 5: Ligand-Based and Structure-Based Approaches to Drug Design

Session Chair

Prof. Andrew R. LEACH
GSK, Hinxton, United Kingdom

14:45

PL06 - Computer-Aided Drug Discovery Approaches Applied to Hit-Generation

Dr Johanna JANSEN
NOVARTIS, Emeryville, United States

15:30

KL05 - Finding Drug Targets in 3D

Prof. Ruben ABAGYAN
UNIVERSITY OF CALIFORNIA, La Jolla, United States

16:00

Sponsor's presentation - QuaSAR3D: An Integrated Platform for 3D QSAR Analysis

Mr Andrew HENRY
CHEMICAL COMPUTING GROUP, Cambridge, United Kingdom

16:15

Coffee break

16:45

OC14 - Mappability of Drug-Like Space: Towards a Polypharmacologically Competent Map of Drug-Relevant Compounds

Dr Dragos HORVATH
CNRS , Strasbourg, France

17:05

OC15 - Novel Gridless Program SOL-P for Flexible Ligand Docking with Moveable Protein Atoms

Dr Vladimir SULIMOV
LOMONOV MOSCOW STATE UNIVERSITY, Moscow, Russia

17:25

OC16 - The Astex Fragment Network

Dr Richard HALL
ASTEX THERAPEUTICS, Cambridge, United Kingdom

17:45

OC17 - QSAR Models for Prediction Of Drug-Induced Liver Injury in Human Using Decision Forest Algorithm And a Large Set of FDA-Approved Drugs

Dr Huixiao HONG
US FDA, Jefferson, United States

18:05

OC18 - Pharmacophores: From a Static Concept to a Dynamic One

Prof. Thierry LANGER
UNIVERSITY OF VIENNA, Vienna, Austria

Session 6: ADME Prediction and Computational Toxicology

Session Chair

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

09:00

PL07 - Prediction of Toxic Endpoints: Fact or Fantasy?

Prof. Gabriele CRUCIANI
UNIVERSITY OF PERUGIA, Perugia, Italy

09:45

KL06 - In Silico ADME-PK in Modern Industrial Drug Discovery

Dr Fabio BROCCATELLI
GENENTECH INC., San Francisco, United States

10:15

OC19 - Prediction Of Cytochrome P450 Mediated Metabolism Using Molecular Dynamics

Ms Mira KUUSISTO
UNIVERSITY OF JYVÄSKYLÄ, University of Jyväskylä, Finland

10:35

OC20 - Mixtures, Metabolites, Ionic Liquids: A New Measure to Evaluate Similarity Between Complex Chemical Systems

Prof. Roberto TODESCHINI
UNIVERSITY OF MILANO-BICOCCA, Milano, Italy

10:55

Coffee break

Session 7: Hansch Session

Session Chair

Prof. Tudor I. OPREA
UNIVERSITY OF NEW MEXICO, Albuquerque, United States

11:25

PL08 - Hansch Fujita Awardee - Chemical Space Networks and SAR Visualization

Prof. Jürgen BAJORATH
UNIVERSITY OF BONN, Bonn, Germany

12:10

PL09 - Hansch Awardee

12:55

Lunch

Session 8: Computationally-Driven Drug Discovery: Case Studies

Session Chair

Prof. Anna LINUSSON
UMEA UNIVERSITY, Umea, Sweden

14:25

PL10 - Computationally Guided Discovery of Potent Enzyme Inhibitors

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

15:10

KL07 - Polypharmacology at Work – Examples from Pharmaceutical Industry

Dr Gerhard HESSLER
SANOFI-AVENTIS DEUTSCHLAND, Frankfurt am Main, Germany

15:40

OC21 - Navigating Genetic and Structural Landscapes of Human Protein Kinome in a System-Based Network Modeling of Kinases Binding and Drug Resistance: Leveraging Inhibitor-Induced Dimerization Mechanisms in Design of Targeted Anticancer Agents

Prof. Gennady VERKHIVKER
CHAPMAN UNIVERSITY AND UNIVERSITY OF CALIFORNIA SAN DIEGO, Orange, United States

16:00

Coffee break

16:30

OC22 - Prediction of Drug Efficiency: Our Experience in CNS Drug Design and Discovery

Dr Alfonso POZZAN
APTUIT, Verona, Italy

16:50

OC23 - Fusion Inhibitors of Tick-Borne Flaviviruses: Identification and Mode of Action Study

Ms Evgenia DUEVA
LOMONOSOV MOSCOW STATE UNIVERSITY, Moscow, Russia

17:10

OC24 - Discovery and Prediction of Novel Antimicrobial Using Large Scale Screening Data

Dr Johannes ZUEGG
CO-ADD, St. Lucia, Australia

17:30

OC25 - Computational Chemistry Input to the Development of Highly Potent Prevention of Activation (POA) MK2 Inhibitors

Dr Emma EVERTSSON
ASTRAZENECA, Mölndal, Sweden

20:00

Banquet

Session 9: Binding Kinetics in Drug Discovery

Session Chair

Prof. Stefano MORO
UNIVERSITY OF PADOVA, Padova, Italy

09:00

PL11 - Looking Beyond Affinity: What Thermodynamics and Binding Kinetics Can Tell us About Drug Molecules

Prof. Gerhard KLEBE
PHILIPPS-UNIVERSITY MARBURG, Marburg, Germany

09:45

KL08 - Predicting Protein-ligand Binding and Ligand Residence Time Using Smoothed Molecular Dynamics

Dr Pierre DUCROT
INSTITUT DE RECHERCHES SERVIER, Croissy-sur-Seine, France

10:15

OC26 - Combining Accelerated Molecular Dynamics and Makov State Models to Disclose Hidden Protein States: Towards the Development of Selective Cyclophilin Inhibitors

Dr Jordi JUÁREZ-JIMÉNEZ
UNIVERSITY OF EDINBURGH, Edinburgh, United Kingdom

Flash Presentations

FP01 - An Evaluation of the Epigenetic Target Space

Dr Vineet PANDE
JANSSEN PHARMA. J&J, Beerse, Belgium

FP02 - Evias Web Services: Cloud-Based Drug Discovery Platform

Dr Abdurrahman OLGAC
GAZI UNIVERSITY FACULTY OF PHARMACY, Ankara, Turkey

FP03 - Discovery of New Targets for the Development of Trypanocidal Drugs

Dr Paulino MARGOT
FACULTAD DE QUIMICA - UDELAR, MONTEVIDEO, Uruguay

FP04 - Cheminformatics Analysis of Polymeric Micelle-Based Delivery Systems

Dr Eugene MURATOV
UNIVERSITY OF NORTH CAROLINA, Chapel Hill, United States

10:55

Coffee break

Session 10: Modelling of Biological Drugs

Session Chair

Prof. Gabriele COSTANTINO
UNIVERSITY OF PARMA, Parma, Italy

11:20

PL12 - After 40 years of Structure-based Design, What Are We Missing?

Dr Jeffrey BLANEY
GENENTECH, SO. San Francisco, CA, United States

12:05

KL09 - How Confident are you in your Predictions? Applications of Conformal Prediction and Teaching Schedules in Drug Discovery

Dr Ernst AHLBERG
ASTRAZENECA, Gothenburg, Sweden

12:35

OC27 - Modified Glycopeptides Targeting the Class II MHC DR4 Protein Associated with Rheumatoid Arthritis – Investigation of the Effect on T-Cell Response with MD Simulations

Ms Cecilia LINDGREN
UMEÅ UNIVERSITY, Umea, Sweden

12:55

Closing Ceremony

Prof. Gabriele COSTANTINO
UNIVERSITY OF PARMA, Parma, Italy
Prof. Andrea CAVALLI
UNIVERSITY OF BOLOGNA AND IIT, Bologna, Italy