21st European Symposium on Quantitative Structure-Activity Relationship
Where Molecular Simulations Meet Drug Discovery
Aptuit Conference Center
Verona, Italy September 4-8, 2016
Registration
Opening Ceremony
Prof. Andrea CAVALLI
UNIVERSITY OF BOLOGNA AND IIT, Bologna, Italy
Prof. Gabriele COSTANTINO
UNIVERSITY OF PARMA, Parma, Italy
PL01 - Calculating Ligand-Protein Unbinding Rates
Prof. Michele PARRINELLO
ETH ZURICH, Lugano, Switzerland
Welcome drink
Registration
Welcome word
Dr Henning STEINHAGEN
APTUIT, Verona, Italy
Session Chair
Prof. Modesto OROZCO
INSTITUTE FOR RESEARCH IN BIOMEDICINE (IRB), Barcelona, Spain
PL02 - Informatics Methods for Understanding Drug Binding and Action
Prof. Russ B. ALTMAN
STANFORD UNIVERSITY, Stanford, United States
KL01 - Multi-Scale Structure-Based Drug Discovery
Prof. Rommie AMARO
UNIVERSITY OF CALIFORNIA, San Diego, United States
OC01 - Biosignature Based Drug Design: Impacts of a New Paradigm from a Pharma Perspective
Dr Joerg Kurt WEGNER
JOHNSON & JOHNSON, Beerse, Belgium
OC02 - Chemical Reactions Mining: Big Data Challenge
Prof. Alexandre VARNEK
UNIVERSITY OF STRASBOURG, Strasbourg, France
Coffee break
Session Chair
Prof. Gerhard ECKER
UNIVERSITY OF VIENNA, Vienna, Austria
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
KL02 - A Method for Incorporating Proprietary SAR Information to Improve (Q)SAR Models without Disclosing Underlying Compounds
Dr Catrin HASSELGREN
LEADSCOPE, Columbus, United States
OC03 - A Cheminformatics Story Behind 141,000,000$ Molecule
Prof. Artem CHERKASOV
UNIVERSITY OF BC, VANCOUVER PROSTATE CENTRE, Vancouver, Canada
OC04 - How Much Does a Molecule Cost? Molecular Statistics Explains the Big Data Problem In QSPR
Prof. Jaroslaw POLANSKI
UNIVERSITY OF SILESIA, Katowice, Poland
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
Lunch and Poster session
14:10 - Workshop organised by OpenEye (75 min)
Session Chair
Prof. Andrea CAVALLI
UNIVERSITY OF BOLOGNA AND IIT, Bologna, Italy
KL03 - Mechanistic and Inhibition Studies of the ARP2/3 Complex Using Computational Techniques
Dr Zoe COURNIA
BIOMEDICAL RESEARCH FOUNDATION ACADEMY OF ATHENS, Athens, Greece
Coffee break
OC06 - Hybrid Modeling Approach to Investigate Antibody Dynamics
Dr Michal VIETH
ELI LILLY & CO, Indianapolis, United States
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
City Tour for participants
Session Chair
Prof. Vladimir POROIKOV
INSTITUTE OF BIOMEDICAL CHEMISTRY, Moscow, Russia
PL05 - Biomolecular Simulations to Assay Enzyme Activity, Ligand Binding and Drug Resistance
Prof. Adrian J MULHOLLAND
UNIVERSITY OF BRISTOL, Bristol, United Kingdom
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
OC08 - Rigorous Free Energy Calculations Applied to Protein Homology Models
Dr Daniel CAPPEL
SCHRÖDINGER, Mannheim, Germany
Coffee break
OC09 - Antagonist Binding of Human Adenosine Receptor in Nearly Physiological Conditions
Prof. Giulia ROSSETTI
RWTH UNIVERSITY AND FZJ, Juelich, Germany
OC10 - Integrating Molecular Dynamics and Molecular Interaction Fields: A Way to Enhance Structure-Based Virtual Screening
Dr Francesca SPYRAKIS
UNIVERSITY OF TURIN, Torino, Italy
OC11 - Optimization Algorithms for Chemoinformatics and Material-Informatics
Prof. Hanoch SENDEROWITZ
BAR-ILAN UNIVERSITY, Ramat Gan, Israel
OC12 - New Insight into the Catalytic and Inhibition Mechanism of the Human Acyl Protein Thioesterase
Dr Martina AUDAGNOTTO
EPF LAUSANNE, Lausanne, Switzerland
OC13 - Structure-Based Design of Riboswitch Ligands
Prof. Ruth BRENK
UNIVERSITY OF BERGEN, Bergen, Norway
Lunch and Poster Session
Session Chair
Prof. Andrew R. LEACH
GSK, Hinxton, United Kingdom
PL06 - Computer-Aided Drug Discovery Approaches Applied to Hit-Generation
Dr Johanna JANSEN
NOVARTIS, Emeryville, United States
KL05 - Finding Drug Targets in 3D
Prof. Ruben ABAGYAN
UNIVERSITY OF CALIFORNIA, La Jolla, United States
Sponsor's presentation - QuaSAR3D: An Integrated Platform for 3D QSAR Analysis
Mr Andrew HENRY
CHEMICAL COMPUTING GROUP, Cambridge, United Kingdom
Coffee break
OC14 - Mappability of Drug-Like Space: Towards a Polypharmacologically Competent Map of Drug-Relevant Compounds
Dr Dragos HORVATH
CNRS , Strasbourg, France
OC15 - Novel Gridless Program SOL-P for Flexible Ligand Docking with Moveable Protein Atoms
Dr Vladimir SULIMOV
LOMONOV MOSCOW STATE UNIVERSITY, Moscow, Russia
OC16 - The Astex Fragment Network
Dr Richard HALL
ASTEX THERAPEUTICS, Cambridge, United Kingdom
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
Session Chair
Prof. Alexander TROPSHA
UNIVERSITY OF NORTH CAROLINA, Chapel Hill, United States
PL07 - Prediction of Toxic Endpoints: Fact or Fantasy?
Prof. Gabriele CRUCIANI
UNIVERSITY OF PERUGIA, Perugia, Italy
KL06 - In Silico ADME-PK in Modern Industrial Drug Discovery
Dr Fabio BROCCATELLI
GENENTECH INC., San Francisco, United States
OC19 - Prediction Of Cytochrome P450 Mediated Metabolism Using Molecular Dynamics
Ms Mira KUUSISTO
UNIVERSITY OF JYVÄSKYLÄ, University of Jyväskylä, Finland
OC20 - Mixtures, Metabolites, Ionic Liquids: A New Measure to Evaluate Similarity Between Complex Chemical Systems
Prof. Roberto TODESCHINI
UNIVERSITY OF MILANO-BICOCCA, Milano, Italy
Coffee break
Session Chair
Prof. Tudor I. OPREA
UNIVERSITY OF NEW MEXICO, Albuquerque, United States
PL08 - Hansch Fujita Awardee - Chemical Space Networks and SAR Visualization
Prof. Jürgen BAJORATH
UNIVERSITY OF BONN, Bonn, Germany
PL09 - Hansch Awardee
Lunch
Session Chair
Prof. Anna LINUSSON
UMEA UNIVERSITY, Umea, Sweden
PL10 - Computationally Guided Discovery of Potent Enzyme Inhibitors
Prof. William L. JORGENSEN
YALE UNIVERSITY, New Haven, United States
KL07 - Polypharmacology at Work – Examples from Pharmaceutical Industry
Dr Gerhard HESSLER
SANOFI-AVENTIS DEUTSCHLAND, Frankfurt am Main, Germany
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
Coffee break
OC22 - Prediction of Drug Efficiency: Our Experience in CNS Drug Design and Discovery
Dr Alfonso POZZAN
APTUIT, Verona, Italy
OC23 - Fusion Inhibitors of Tick-Borne Flaviviruses: Identification and Mode of Action Study
Ms Evgenia DUEVA
LOMONOSOV MOSCOW STATE UNIVERSITY, Moscow, Russia
OC24 - Discovery and Prediction of Novel Antimicrobial Using Large Scale Screening Data
Dr Johannes ZUEGG
CO-ADD, St. Lucia, Australia
OC25 - Computational Chemistry Input to the Development of Highly Potent Prevention of Activation (POA) MK2 Inhibitors
Dr Emma EVERTSSON
ASTRAZENECA, Mölndal, Sweden
Banquet
Session Chair
Prof. Stefano MORO
UNIVERSITY OF PADOVA, Padova, Italy
PL11 - Looking Beyond Affinity: What Thermodynamics and Binding Kinetics Can Tell us About Drug Molecules
Prof. Gerhard KLEBE
PHILIPPS-UNIVERSITY MARBURG, Marburg, Germany
KL08 - Predicting Protein-ligand Binding and Ligand Residence Time Using Smoothed Molecular Dynamics
Dr Pierre DUCROT
INSTITUT DE RECHERCHES SERVIER, Croissy-sur-Seine, France
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
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
Coffee break
Session Chair
Prof. Gabriele COSTANTINO
UNIVERSITY OF PARMA, Parma, Italy
PL12 - After 40 years of Structure-based Design, What Are We Missing?
Dr Jeffrey BLANEY
GENENTECH, SO. San Francisco, CA, United States
KL09 - How Confident are you in your Predictions? Applications of Conformal Prediction and Teaching Schedules in Drug Discovery
Dr Ernst AHLBERG
ASTRAZENECA, Gothenburg, Sweden
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
Closing Ceremony
Prof. Gabriele COSTANTINO
UNIVERSITY OF PARMA, Parma, Italy
Prof. Andrea CAVALLI
UNIVERSITY OF BOLOGNA AND IIT, Bologna, Italy