21st EuroQSAR

 

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Conferences > Archives > EuroQSAR 2016
Sunday September 4, 2016
15:00Registration
17:00Opening Ceremony
Prof. Andrea CAVALLI (UNIVERSITY OF BOLOGNA AND IIT, Bologna, Italy)
Prof. Gabriele COSTANTINO (UNIVERSITY OF PARMA, Parma, Italy)
17:30PL01 - Calculating Ligand-Protein Unbinding Rates
Prof. Michele PARRINELLO
(ETH ZURICH, Lugano, Switzerland)
18:15Welcome drink
Monday September 5, 2016
08:00Registration
09:00Welcome word
Dr Henning STEINHAGEN
(APTUIT, EXECUTIVE VICE PRESIDENT, RESEARCH & DEVELOPMENT AND SITE HEAD, Verona, Italy)
Session 1: Big Data Analysis and Precision Medicine
Session Chair
Prof. Modesto OROZCO
(IRB BARCELONA, Barcelona, Spain)
09:05PL02 - Informatics Methods for Understanding Drug Binding and Action
Dr Russ B. ALTMAN
(STANFORD UNIVERSITY, Stanford, United States)
09:50KL01 - Multi-Scale Structure-Based Drug Discovery
Prof. Rommie AMARO
(UNIVERSITY OF CALIFORNIA, San Diego, United States)
10:20OC01 - Biosignature Based Drug Design: Impacts of a New Paradigm from a Pharma Perspective
Dr Joerg Kurt WEGNER
(JOHNSON & JOHNSON, Beerse, Belgium)
10:40OC02 - Chemical Reactions Mining: Big Data Challenge
Prof. Alexandre VARNEK
(UNIVERSITY OF STRASBOURG, Strasbourg, France)
11:00Coffee break
Session 2: QSAR Tools and Applications
Session Chair
Prof. Gerhard ECKER
(UNIVERSITY OF VIENNA, Vienna, Austria)
11:25PL03 - 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)
12:10KL02 - A Method for Incorporating Proprietary SAR Information to Improve (Q)SAR Models without Disclosing Underlying Compounds
Dr Catrin HASSELGREN
(LEADSCOPE, Columbus, United States)
12:40OC03 - A Cheminformatics Story Behind 141,000,000$ Molecule
Prof. Artem CHERKASOV
(UNIVERSITY OF BC, VANCOUVER PROSTATE CENTRE, Vancouver, Canada)
13:00OC04 - How Much Does a Molecule Cost? Molecular Statistics Explains the Big Data Problem In QSPR
Prof. Jaroslaw POLANSKI
(UNIVERSITY OF SILESIA, Katowice, Poland)
13:20OC05 - 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)
13:40Lunch 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)
15:40PL04 - Exploring Protein Dynamics for Ligand Design
Prof. Rebecca WADE
(HITS, Heidelberg, Germany)
16:25KL03 - Mechanistic and Inhibition Studies of the ARP2/3 Complex Using Computational Techniques
Dr Zoe COURNIA
(BIOMEDICAL RESEARCH FOUNDATION ACADEMY OF ATHENS, Athens, Greece)
16:55Coffee break
17:25OC06 - Hybrid Modeling Approach to Investigate Antibody Dynamics
Dr Michal VIETH
(ELI LILLY & CO, Indianapolis, United States)
17:45OC07 - 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)
19:00City Tour for participants
Tuesday September 6, 2016
Session 4: Computational Biology and Quantum Enzymology
Session Chair
Prof. Vladimir POROIKOV
(INSTITUTE OF BIOMEDICAL CHEMISTRY, Moscow, Russia)
09:00PL05 - Biomolecular Simulations to Assay Enzyme Activity, Ligand Binding and Drug Resistance
Prof. Adrian J MULHOLLAND
(UNIVERSITY OF BRISTOL, Bristol, United Kingdom)
09:45KL04 - The Bitter Taste of Molecules: Characterization, Prediction and Connection to Genetic Variants of Human Taste Receptors
Prof. Masha NIV
(THE HEBREW UNIVERSITY, Rehovot, Israel)
10:15OC08 - Rigorous Free Energy Calculations Applied to Protein Homology Models
Dr Daniel CAPPEL
(SCHRÖDINGER, Mannheim, Germany)
10:35Coffee break
11:05OC09 - Antagonist Binding of Human Adenosine Receptor in Nearly Physiological Conditions
Prof. Giulia ROSSETTI
(RWTH UNIVERSITY AND FZJ, Juelich, Germany)
11:25OC10 - Integrating Molecular Dynamics and Molecular Interaction Fields: A Way to Enhance Structure-Based Virtual Screening
Dr Francesca SPYRAKIS
(UNIVERSITY OF TURIN, Torino, Italy)
11:45OC11 - Optimization Algorithms for Chemoinformatics and Material-Informatics
Prof. Hanoch SENDEROWITZ
(BAR-ILAN UNIVERSITY, Ramat Gan, Israel)
12:05OC12 - New Insight into the Catalytic and Inhibition Mechanism of the Human Acyl Protein Thioesterase
Dr Martina AUDAGNOTTO
(EPF LAUSANNE, Lausanne, Switzerland)
12:25OC13 - Structure-Based Design of Riboswitch Ligands
Prof. Ruth BRENK
(UNIVERSITY OF BERGEN, Brenk, Norway)
12:45Lunch and Poster Session
Session 5: Ligand-Based and Structure-Based Approaches to Drug Design
Session Chair
Dr Andrew R. LEACH
(GSK, Stevenage, United Kingdom)
14:45PL06 - Computer-Aided Drug Discovery Approaches Applied to Hit-Generation
Dr Johanna JANSEN
(NOVARTIS, Emeryville, United States)
15:30KL05 - Finding Drug Targets in 3D
Prof. Ruben ABAGYAN
(UNIVERSITY OF CALIFORNIA, La Jolla, United States)
16:00Sponsor's presentation - QuaSAR3D: An Integrated Platform for 3D QSAR Analysis
Mr Andrew HENRY
(CHEMICAL COMPUTING GROUP, Cambridge, United Kingdom)
16:15Coffee break
16:45OC14 - Mappability of Drug-Like Space: Towards a Polypharmacologically Competent Map of Drug-Relevant Compounds
Dr Dragos HORVATH
(CNRS , Strasbourg, France)
17:05OC15 - Novel Gridless Program SOL-P for Flexible Ligand Docking with Moveable Protein Atoms
Dr Vladimir SULIMOV
(LOMONOV MOSCOW STATE UNIVERSITY, Moscow, Russia)
17:25OC16 - The Astex Fragment Network
Dr Richard HALL
(ASTEX THERAPEUTICS, Cambridge, United Kingdom)
17:45OC17 - 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)
18:05OC18 - Pharmacophores: From a Static Concept to a Dynamic One
Prof. Dr Thierry LANGER
(UNIVERSITY OF VIENNA, Vienna, Austria)
Wednesday September 7, 2016
Session 6: ADME Prediction and Computational Toxicology
Session Chair
Prof. Alexander TROPSHA
(UNIVERSITY OF NORTH CAROLINA AT CHAPEL HILL, Chapel Hill, United States)
09:00PL07 - Prediction of Toxic Endpoints: Fact or Fantasy?
Prof. Gabriele CRUCIANI
(UNIVERSITY OF PERUGIA, Perugia, Italy)
09:45KL06 - In Silico ADME-PK in Modern Industrial Drug Discovery
Dr Fabio BROCCATELLI
(GENENTECH INC., San Francisco, United States)
10:15OC19 - Prediction Of Cytochrome P450 Mediated Metabolism Using Molecular Dynamics
Ms Mira KUUSISTO
(UNIVERSITY OF JYVÄSKYLÄ, University of Jyväskylä, Finland)
10:35OC20 - Mixtures, Metabolites, Ionic Liquids: A New Measure to Evaluate Similarity Between Complex Chemical Systems
Prof. Roberto TODESCHINI
(UNIVERSITY OF MILANO-BICOCCA, Milano, Italy)
10:55Coffee break
Session 7: Hansch Session
Session Chair
Prof. Tudor I. OPREA
(UNIVERSITY OF NEW MEXICO, Albuquerque, United States)
11:25PL08 - Hansch Fujita Awardee - Chemical Space Networks and SAR Visualization
Prof. Jürgen BAJORATH
(UNIVERSITY OF BONN, Bonn, Germany)
12:10PL09 - Hansch Awardee
12:55Lunch
Session 8: Computationally-Driven Drug Discovery: Case Studies
Session Chair
Prof. Anna LINUSSON
(UMEA UNIVERSITY, Umea, Sweden)
14:25PL10 - Computationally Guided Discovery of Potent Enzyme Inhibitors
Prof. William L. JORGENSEN
(YALE UNIVERSITY, New Haven, United States)
15:10KL07 - Polypharmacology at Work – Examples from Pharmaceutical Industry
Dr Gerhard HESSLER
(SANOFI-AVENTIS DEUTSCHLAND, Frankfurt am Main, Germany)
15:40OC21 - 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)
16:00Coffee break
16:30OC22 - Prediction of Drug Efficiency: Our Experience in CNS Drug Design and Discovery
Dr Alfonso POZZAN
(APTUIT, Verona, Italy)
16:50OC23 - Fusion Inhibitors of Tick-Borne Flaviviruses: Identification and Mode of Action Study
Ms Evgenia DUEVA
(LOMONOSOV MOSCOW STATE UNIVERSITY, Moscow, Russia)
17:10OC24 - Discovery and Prediction of Novel Antimicrobial Using Large Scale Screening Data
Dr Johannes ZUEGG
(CO-ADD, St. Lucia, Australia)
17:30OC25 - Computational Chemistry Input to the Development of Highly Potent Prevention of Activation (POA) MK2 Inhibitors
Dr Emma EVERTSSON
(ASTRAZENECA, Mölndal, Sweden)
20:00Banquet
Thursday September 8, 2016
Session 9: Binding Kinetics in Drug Discovery
Session Chair
Prof. Stefano MORO
(UNIVERSITY OF PADOVA, Padova, Italy)
09:00PL11 - Looking Beyond Affinity: What Thermodynamics and Binding Kinetics Can Tell us About Drug Molecules
Prof. Gerhard KLEBE
(PHILIPPS-UNIVERSITY MARBURG, Marburg, Germany)
09:45KL08 - Predicting Protein-ligand Binding and Ligand Residence Time Using Smoothed Molecular Dynamics
Dr Pierre DUCROT
(INSTITUT DE RECHERCHES SERVIER, Croissy-sur-Seine, France)
10:15OC26 - 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)
10:35Flash 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
Mr 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)
10:55Coffee break
Session 10: Modelling of Biological Drugs
Session Chair
Prof. Gabriele COSTANTINO
(UNIVERSITY OF PARMA, Parma, Italy)
11:20PL12 - After 40 years of Structure-based Design, What Are We Missing?
Dr Jeffrey BLANEY
(GENENTECH, SO. San Francisco, CA, United States)
12:05KL09 - How Confident are you in your Predictions? Applications of Conformal Prediction and Teaching Schedules in Drug Discovery
Dr Ernst AHLBERG
(ASTRAZENECA, Gothenburg, Sweden)
12:35OC27 - 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)
12:55Closing Ceremony
Prof. Gabriele COSTANTINO (UNIVERSITY OF PARMA, Parma, Italy)
Prof. Andrea CAVALLI (UNIVERSITY OF BOLOGNA AND IIT, Bologna, Italy)

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