| Thursday 28/08/2014 |
| August 28-30, 2014
School-seminar on Computer-Aided Drug Design held on the basis of Saint-Petersburg State Chemical-Pharmaceutical Academy (Prof. Popov str., Bldg. 14, Saint-Petersburg, Russia)
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| Sunday 31/08/2014 |
| 09:00 | Excursion Tour 1 - Peterhof (until 14:00) |
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| 10:00 | Excursion Tour 2 - Pavlovsk and Pushkin (until 15:00) |
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| 12:00 | Excursion Tour 3 - Hermitage (until 16:00) |
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| 14:00 | Registration |
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| 15:00 | Excursion Tour 4 - Boat Trip (until 16:30) |
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| Session Chair: |
Prof. Vladimir POROIKOV
(INSTITUTE OF BIOMEDICAL CHEMISTRY, Moscow, Russia) |
| 17:00 | Opening Ceremony |
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| 17:30 | Opening Lecture - (Q)SAR, the Lifelong Learning for my Research Career |
Prof. Toshio FUJITA
(KYOTO UNIVERSITY, Kyoto, Japan) |
| 18:15 | Welcome drink |
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| Monday 01/09/2014 |
| 08:00 | Registration |
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| Session 1 - Chemical-Biological Space: Representation, Visualization and Navigation |
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| Session Chair |
Dr Marc NICKLAUS
(NATIONAL CANCER INSTITUTE, Frederick, United States) |
| 08:45 | Navigation in Chemical Space Towards Biological Activity |
Dr Peter ERTL
(NOVARTIS INSTITUTE FOR BIOMEDICAL RESEARCH, Basel, Switzerland) |
| 09:30 | Interactive Visualization of Large Databases In 2D And 3D Using the Chemical Space Mapplet and Its Application to Drug Discovery |
Prof. Jean-Louis REYMOND
(SCS DMCCB & UNIVERSITY OF BERN, Bern, Switzerland) |
| 09:50 | Chemical Data Visualization and Modeling: Big Data Challenge |
Prof. Alexandre VARNEK
(UNIVERSITY OF STRASBOURG, Strasbourg, France) |
| 10:10 | Large-Scale SAR-Mining and Visualization in Pharmaceutical Research |
Dr VEER SHANMUGASUNDARAM
(PFIZER, Groton, CT, United States) |
| 10:30 | Coffee Break - sponsored by SciFinder - Chemical Abstracts Service (CAS)
& Exhibition |
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| Session 2 - Chemo- and Bioinformatics Approaches to Multi-Target (Q)SAR |
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| Session Chair |
Prof. Gabriele COSTANTINO
(UNIVERSITY OF PARMA, Parma, Italy) |
| 11:15 | Opportunities and Challenges in Therapeutics Discovery and Development |
Dr John C. REED
(F. HOFFMANN-LA ROCHE, Basel, Switzerland) |
| 12:00 | Protein Active Site Comparison with Sitehopper: Phylogeny to Polypharmacology |
Dr Paul HAWKINS
(OPENEYE SCIENTIFIC SOFTWARE, Santa Fe, United States) |
| 12:20 | Ligand Promiscuity and Conformational Specificity in the Aryl Hydrocarbon Receptor (AHR): The Case of L-Tryptophan Metabolites |
Prof. Antonio MACCHIARULO
(UNIVERSITY OF PERUGIA, Perugia, Italy) |
| 12:40 | Molecular Field Topology Analysis (MFTA) as a Tool For Multi-Target QSAR |
Dr Vladimir A. PALYULIN
(LOMONOSOV MOSCOW STATE UNIVERSITY, Moscow, Russia) |
| 13:00 | Lunch |
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| 13:00 | Workshop organised by OpenEye (lunch served in auditorium for workshop attendees) |
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| 14:30 | Poster Session & Exhibition |
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| Session 3 - Modeling of Protein-Ligand Interactions: Structure, Function and Dynamics |
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| Session Chair |
Dr Uko MARAN
(UNIVERSITY OF TARTU, Tartu, Estonia) |
| 15:30 | Conformational Energies of Small-Molecule Ligands in Protein-Ligand Complexes: A Quantum-Chemical Analysis of PDB Structures |
Dr Marc NICKLAUS
(NATIONAL CANCER INSTITUTE, Frederick, United States) |
| 15:50 | Importance of Conformations in Ligand-Based Drug Discovery Approaches |
Dr Daniel CAPPEL
(SCHRÖDINGER, Mannheim, Germany) |
| 16:10 | Predicting Dynamically Dominated Allostery from Constraint Network Analysis |
Prof. Holger GOHLKE
(HEINRICH-HEINE-UNIVERSITY DÜSSELDORF, Düsseldorf, Germany) |
| 16:30 | Coffee Break - sponsored by SciFinder - Chemical Abstracts Service (CAS)
& Exhibition |
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| 17:15 | Ensemble-Based Drug Design, Combining Protein Structures and Simulations |
Dr Will PITT
(UCB PHARMA, Slough, United Kingdom) |
| 18:30 | City Tour for participants |
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| Tuesday 02/09/2014 |
| Session 4 - Assessing Ligand Binding Kinetics |
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| Session Chair |
Dr Vladimir A. PALYULIN
(LOMONOSOV MOSCOW STATE UNIVERSITY, Moscow, Russia) |
| 08:45 | Lead Discovery and Optimisation by Use of Interaction Kinetic Analysis |
Prof. Helena DANIELSON
(UPPSALA UNIVERSITY, Uppsala, Sweden) |
| Session 4b - QSAR/Modelling Methods and Applications |
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| Session Chair |
Dr Vladimir A. PALYULIN
(LOMONOSOV MOSCOW STATE UNIVERSITY, Moscow, Russia) |
| 09:30 | Which Distance For Similarity/Diversity Analysis? |
Prof. Roberto TODESCHINI
(UNIVERSITY OF MILANO-BICOCCA, Milano, Italy) |
| 09:50 | Novel Method for Multi Target Selective Pharmacophore Design Using Complementary Interaction Field at the Active Sites of Acid Proteases, in Search of Anti Malarial |
Prof. INDIRA GHOSH
(SCIS, JNU, Kolkata, India) |
| 10:10 | Identification of Mechanism of Action of DNA-Topoisomerase II Inhibitors By Molecular Modeling Studies |
Prof. Esin AKI-YALCIN
(ANKARA UNIVERSITY, Ankara, Turkey) |
| 10:30 | Coffee Break & Exhibition |
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| Session 5 - Computational Toxicology in Drug and Chemical Safety Assessment |
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| Session Chair |
Prof. Alexandre VARNEK
(UNIVERSITY OF STRASBOURG, Strasbourg, France) |
| 11:15 | Computational Toxicology – An Essential Part of Drug Safety |
Dr Catrin HASSELGREN
(UNIVERSITY OF NEW MEXICO, South San Francisco, CA, United States) |
| 12:00 | Alerting About Single Alerts: Bridging SAR and QSAR Approaches for Flagging or Avoiding Compounds with Undesired Toxicity Profiles |
Prof. Alexander TROPSHA
(UNIVERSITY OF NORTH CAROLINA, Chapel Hill, United States) |
| 12:20 | Chemical Systems Biology Identification of Drug Targets Related with Cardiovascular Adverse Effects |
Dr Alexey LAGUNIN
(INSTITUTE OF BIOMEDICAL CHEMISTRY, Moscow, Russia) |
| 12:40 | Active QSAR Modelling for Evironmental Toxicity Prediction of Chemical Substances |
Prof. Yoshimasa TAKAHASHI
(TOYOHASHI UNIVERSITY OF TECHNOLOGY, Toyohashi, Japan) |
| 13:00 | Lunch |
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| 13:00 | Company Workshop organised by BIOVIA (formerly Accelrys) (lunch served in auditorium for workshop attendees) |
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| 14:30 | Poster Session & Exhibition |
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| Session 6 - Translational Bioinformatics: From Genomes to Drugs |
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| Session Chair |
Prof. Anna LINUSSON
(UMEA UNIVERSITY, Umea, Sweden) |
| 15:30 | The Impact of Large-Scale Genetic Data on Drug Targets |
Dr Josef SCHEIBER
(BIOVARIANCE GMBH, Munich, Germany) |
| 15:50 | Applications of Proteochemometrics – From Species Extrapolation to Cell Line Sensitivity Modelling |
Dr Isidro CORTES
(INSTITUT PASTEUR, Paris, France) |
| 16:10 | “Walking Toxic Pathways” - Changes in Gene Regulation Circuits Predict Human Toxicity of Chemical Compounds after Repeated Dose Inhalation Exposure |
Dr Alexander KEL
(GENEXPLAIN GMBH, Wolfenbuettel, Germany) |
| 16:30 | Coffee Break & Exhibition |
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| 17:15 | Chemical Informatics Applied to Health and Drug Safety |
Dr John OVERINGTON
(THE EUROPEAN BIOINFORMATICS INSTITUTE, Oxford , United Kingdom) |
| Wednesday 03/09/2014 |
| Session 7 - Non-Traditional Applications of QSAR & Modeling (Cosmetics, Food Supplements, Drug Delivery, Materials- and Nano-Informatics) |
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| Session Chair |
Dr David T MANALLACK
(MONASH UNIVERSITY, Parkville, Australia) |
| 08:45 | From QSAR to MQSPR and Beyond: Predictive Materials Informatics Using a Blend of Heuristic and Physics-Based Methods |
Prof. Curt BRENEMAN
(RENSSELAER EXPLORATORY CENTER FOR CHEMINFORMATICS RESEARCH, Troy, United States) |
| 09:30 | QSPR Modeling of Chemical And Physical Stability of Pharmaceuticals |
Dr Yuriy ABRAMOV
(PFIZER, Groton, United States) |
| 09:50 | Recent Trends in QSAR Modeling of Chemical Mixtures |
Dr Eugene MURATOV
(UNIVERSITY OF NORTH CAROLINA, Chapel Hill, United States) |
| 10:10 | Material-Informatics: Chemoinformatics and Combinatorial Material Science for the Design of Novel Photovoltaic Cells |
Prof. Hanoch SENDEROWITZ
(BAR-ILAN UNIVERSITY, Ramat Gan, Israel) |
| 10:30 | Coffee Break & Exhibition |
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| Session 8 - Hansch Session - Grand Challenges for QSAR |
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| Session Chair |
Prof. Alexander TROPSHA
(UNIVERSITY OF NORTH CAROLINA, Chapel Hill, United States) |
| 11:15 | On the Nature of Non-Classical Hydrogen Bonds and Aromatic Interactions |
Prof. Anna LINUSSON
(UMEA UNIVERSITY, Umea, Sweden) |
| 11:35 | Molecular Design of Bivalent and Dual Action Drugs |
Prof. Nikolay S. ZEFIROV
(INSTITUTE OF PHYSIOLOGICALLY ACTIVE COMPOUNDS, Moscow, Russia) |
| 11:55 | The Road Ahead: New Challenges for Computational Forecasts |
Prof. Tudor I. OPREA
(UNIVERSITY OF NEW MEXICO, Albuquerque, United States) |
| 12:15 | In Silico Prediction of Aqueous Solubility, from Random Global Model to Individual Local Regression for Each Chemical of Interest |
Prof. Oleg RAEVSKY
(INSTITUTE OF PHYSIOLOGICALLY ACTIVE COMPOUDS, Moscow, Russia) |
| 12:35 | Lunch & Exhibition |
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| 12:35 | Company Workshop organised by Chemical Computing Group (lunch served in auditorium for workshop attendees) |
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| 14:00 | Hansch Awardee: Lessons Learned from Chemical and Biological Data - Scientifically, and Personally |
Prof. Andreas BENDER
(UNIVERSITY OF CAMBRIDGE, Cambridge, United Kingdom) |
| 15:00 | Excursion Tour 5 - Hermitage (until 19:00) |
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| 16:00 | Excursion Tour 6 - Boat Trip (until 17:30) |
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| 20:00 | Banquet |
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| Thursday 04/09/2014 |
| Session 9 - Emerging QSAR and Modeling Methods |
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| Session Chair |
Prof. Antonia TAVARES DO AMARAL
(UNIVERSITY OF SÃO PAULO, São Paulo, Brazil) |
| 08:45 | Integrating Pharmacometrics into Drug Development |
Dr Roberta BURSI
(GRÜNENTHAL, Aachen, Germany) |
| 09:30 | META-QSAR |
Dr Larisa SOLDATOVA
(BRUNEL UNIVERSITY OF LONDON, Uxbridge, United Kingdom) |
| 09:50 | Performance Evaluation of Common Virtual Screening Tools on Selected Representatives of Different Target Classes |
Mrs Teresa KASERER
(UNIVERSITY OF INNSBRUCK, Innsbruck, Austria) |
| 10:10 | Structural and Functional Interpretation of QSAR Models |
Dr Pavel POLISHCHUK
(A.V. BOGATSKY PHYSICO-CHEMICAL INSTITUTE, Olomouc, Czech Republic) |
| 10:30 | Coffee Break & Exhibition |
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| 11:15 | Closing Lecture - Large-Scale Chemogenomics in Pharma - Definition, Benchmarking, and Application |
Dr Joerg Kurt WEGNER
(JOHNSON & JOHNSON, Beerse, Belgium) |
| Session Chair |
Prof. Vladimir POROIKOV
(INSTITUTE OF BIOMEDICAL CHEMISTRY, Moscow, Russia) |
| 12:00 | 4 poster presentations selected by the committee (5 minutes each) |
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| Session Chair |
Prof. INDIRA GHOSH
(SCIS, JNU, Kolkata, India) |
| 12:25 | Closing Ceremony |
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| 13:00 | Lunch |
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| Seminar/Roundtable: (Q)SAR-Related European Initiatives | Hot Topics: Modern Techniques in Computer-Aided Drug Discovery |
| Moderators |
Prof. Gerhard ECKER (UNIVERSITY OF VIENNA, Vienna, Austria)
Prof. Ferran SANZ (UNIVERSITY POMPEU FABRA, Barcelona, Spain) |
| 14:00 | EU-Openscreen? A Pan-European Resource and Infrastructure to Support chemical Biology Research |
Dr Ronald FRANK
(FMP, Berlin, Germany) |
| 14:20 | eTOX: Integrative Strategies for Predicting Drug Toxicities |
Prof. Ferran SANZ
(UNIVERSITY POMPEU FABRA, Barcelona, Spain) |
| 14:40 | Open PHACTS - The Use of Open Data for in silico Models |
Prof. Gerhard ECKER
(UNIVERSITY OF VIENNA, Vienna, Austria) |
| 15:00 | When is Software Accepted by Medicinal Chemists? SEESAR: a Lead Optimization Example |
Dr Marcus GASTREICH
(BIOSOLVEIT, St. Augustin, Germany) |
| 15:20 | EU's Framework Programme for Research and Innovation Horizon 2020: Cooperation Opportunities (tentative) |
Mrs Maria PUTSELEVA
(DELEGATION OF THE EUROPEAN UNION TO RUSSIA, Russia) |
| 15:35 | Roundtable |
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| Session Chair |
Prof. Tudor I. OPREA
(UNIVERSITY OF NEW MEXICO, Albuquerque, United States) |
| 14:00 | Cosmo Sigma-Surfaces and Local Sigma-Profiles as Extremely Robust Descriptors for Alignment, 3D-Similarity and 3D-QSAR |
Prof. Andreas KLAMT
(COSMOLOGIC, Leverkusen, Germany) |
| 14:20 | Structural Sensitivity Analysis Using Matched Molecular Pairs |
Dr Robert D. CLARK
(SIMULATIONS PLUS, INC, Lancaster, United States) |
| 14:40 | QDB: From Static to Dynamic Nature of Published QSAR-S |
Dr Uko MARAN
(UNIVERSITY OF TARTU, Tartu, Estonia) |
| 15:00 | Cross-Mining in 3D-2D-1D, the PDB, Chemical Libraries and Structure Activities to Extract Shared Modes of Binding for PDB Ligand Substructures |
Mr François DELFAUD
(MEDIT, Palaiseau, France) |
| 15:20 | Semi-quantitative SAR Using Bayesian Modelling on Activity Cliffs |
Dr Mark MACKEY
(CRESSET BIOMOLECULAR DISCOVERY LIMITED, Cambridgeshire, United Kingdom) |
| 15:40 | Surflex QMOD: Protein Pocket Modeling for Affinity Prediction |
Dr Alexander STEUDLE
(CERTARA, München, Germany) |
| 16:00 | Might Template COMFA Integrate Structure-Based and Ligand-Based Design? |
Dr Richard CRAMER
(TRIPOS, Santa Fe, United States) |
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