Sunday September 4, 2016 |
15:00 | Registration |
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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 |
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Monday September 5, 2016 |
08:00 | Registration |
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09:00 | Welcome word |
Dr Henning STEINHAGEN (APTUIT, Verona, Italy) |
| Session 1: Big Data Analysis and Precision Medicine |
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| Session Chair |
Prof. Modesto OROZCO (INSTITUTE FOR RESEARCH IN BIOMEDICINE (IRB), Barcelona, Spain) |
09:05 | PL02 - Informatics Methods for Understanding Drug Binding and Action |
Prof. 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 |
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| Session 2: QSAR Tools and Applications |
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| 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) |
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| Session 3: Molecular Dynamics Simulations and Related Methods |
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| Session Chair |
Prof. Andrea CAVALLI (UNIVERSITY OF BOLOGNA AND IIT, Bologna, Italy) |
15:40 | PL04 - Exploring Protein Dynamics for Ligand Design |
Prof. Rebecca WADE (HEIDELBERG UNIVERSITY AND 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 |
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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 |
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Tuesday September 6, 2016 |
| Session 4: Computational Biology and Quantum Enzymology |
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| 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 |
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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 |
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| Session 5: Ligand-Based and Structure-Based Approaches to Drug Design |
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| 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 |
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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) |
Wednesday September 7, 2016 |
| Session 6: ADME Prediction and Computational Toxicology |
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| 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 |
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| Session 7: Hansch Session |
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| Session Chair |
Prof. Tudor I. OPREA (UNIVERSITY OF NEW MEXICO, San Diego, CA, 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 |
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12:55 | Lunch |
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| Session 8: Computationally-Driven Drug Discovery: Case Studies |
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| 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 |
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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 |
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Thursday September 8, 2016 |
| Session 9: Binding Kinetics in Drug Discovery |
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| 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) |
10:35 | Flash Presentations |
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| 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 |
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| Session 10: Modelling of Biological Drugs |
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| 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) |