20th EuroQSAR
Conferences > Archives > EuroQSAR 2014
Thursday August 28, 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)
Sunday August 31, 2014
09:00Excursion Tour 1 - Peterhof (until 14:00)
10:00Excursion Tour 2 - Pavlovsk and Pushkin (until 15:00)
12:00Excursion Tour 3 - Hermitage (until 16:00)
14:00Registration
15:00Excursion Tour 4 - Boat Trip (until 16:30)
Session Chair:
Prof. Vladimir POROIKOV
(INSTITUTE OF BIOMEDICAL CHEMISTRY, Moscow, Russia)
17:00Opening Ceremony
17:30Opening Lecture - (Q)SAR, the Lifelong Learning for my Research Career
Prof. Toshio FUJITA
(KYOTO UNIVERSITY, Kyoto, Japan)
18:15Welcome drink
Monday September 1, 2014
08:00Registration
Session 1 - Chemical-Biological Space: Representation, Visualization and Navigation
Session Chair
Dr Marc NICKLAUS
(NATIONAL CANCER INSTITUTE, Frederick, United States)
08:45Navigation in Chemical Space Towards Biological Activity
Dr Peter ERTL
(NOVARTIS INSTITUTE FOR BIOMEDICAL RESEARCH, Basel, Switzerland)
09:30Interactive 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)
09:50Chemical Data Visualization and Modeling: Big Data Challenge
Prof. Alexandre VARNEK
(UNIVERSITY OF STRASBOURG, Strasbourg, France)
10:10Large-Scale SAR-Mining and Visualization in Pharmaceutical Research
Dr VEER SHANMUGASUNDARAM
(PFIZER, Groton, CT, United States)
10:30Coffee Break - sponsored by SciFinder - Chemical Abstracts Service (CAS)
& Exhibition
Session 2 - Chemo- and Bioinformatics Approaches to Multi-Target (Q)SAR
Session Chair
Prof. Gabriele COSTANTINO
(UNIVERSITY OF PARMA, Parma, Italy)
11:15Opportunities and Challenges in Therapeutics Discovery and Development
Dr John C. REED
(F. HOFFMANN-LA-ROCHE, Basel, Switzerland)
12:00Protein Active Site Comparison with Sitehopper: Phylogeny to Polypharmacology
Dr Paul HAWKINS
(OPENEYE SCIENTIFIC SOFTWARE, Santa Fe, United States)
12:20Ligand Promiscuity and Conformational Specificity in the Aryl Hydrocarbon Receptor (AHR): The Case of L-Tryptophan Metabolites
Dr. Antonio MACCHIARULO
(UNIVERSITY OF PERUGIA, Perugia, Italy)
12:40Molecular Field Topology Analysis (MFTA) as a Tool For Multi-Target QSAR
Dr Vladimir A. PALYULIN
(LOMONOSOV MOSCOW STATE UNIVERSITY, Moscow, Russia)
13:00Lunch
13:00Workshop organised by OpenEye (lunch served in auditorium for workshop attendees)
14:30Poster Session & Exhibition
Session 3 - Modeling of Protein-Ligand Interactions: Structure, Function and Dynamics
Session Chair
Dr Uko MARAN
(UNIVERSITY OF TARTU, Tartu, Estonia)
15:30Conformational 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)
15:50Importance of Conformations in Ligand-Based Drug Discovery Approaches
Dr Daniel CAPPEL
(SCHRÖDINGER, Mannheim, Germany)
16:10Predicting Dynamically Dominated Allostery from Constraint Network Analysis
Prof. Holger GOHLKE
(HEINRICH-HEINE-UNIVERSITY DÜSSELDORF, Düsseldorf, Germany)
16:30Coffee Break - sponsored by SciFinder - Chemical Abstracts Service (CAS)
& Exhibition
17:15Ensemble-Based Drug Design, Combining Protein Structures and Simulations
Dr Will PITT
(UCB PHARMA, Slough, United Kingdom)
18:30City Tour for participants
Tuesday September 2, 2014
Session 4 - Assessing Ligand Binding Kinetics
Session Chair
Dr Vladimir A. PALYULIN
(LOMONOSOV MOSCOW STATE UNIVERSITY, Moscow, Russia)
08:45Lead Discovery and Optimisation by Use of Interaction Kinetic Analysis
Prof. Helena DANIELSON
(UPPSALA UNIVERSITY, Uppsala, Sweden)
Session 4b - QSAR/Modelling Methods and Applications
Session Chair
Dr Vladimir A. PALYULIN
(LOMONOSOV MOSCOW STATE UNIVERSITY, Moscow, Russia)
09:30Which Distance For Similarity/Diversity Analysis?
Prof. Roberto TODESCHINI
(UNIVERSITY OF MILANO-BICOCCA, Milano, Italy)
09:50Novel 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, New Delhi, India)
10:10Identification of Mechanism of Action of DNA-Topoisomerase II Inhibitors By Molecular Modeling Studies
Prof. Esin AKI-YALCIN
(ANKARA UNIVERSITY, Ankara, Turkey)
10:30Coffee Break & Exhibition
Session 5 - Computational Toxicology in Drug and Chemical Safety Assessment
Session Chair
Prof. Alexandre VARNEK
(UNIVERSITY OF STRASBOURG, Strasbourg, France)
11:15Computational Toxicology – An Essential Part of Drug Safety
Dr Catrin HASSELGREN
(UNIVERSITY OF NEW MEXICO, Albuquerque, United States)
12:00Alerting About Single Alerts: Bridging SAR and QSAR Approaches for Flagging or Avoiding Compounds with Undesired Toxicity Profiles
Prof. Alexander TROPSHA
(UNIVERSITY OF NORTH CAROLINA AT CHAPEL HILL, Chapel Hill, United States)
12:20Chemical Systems Biology Identification of Drug Targets Related with Cardiovascular Adverse Effects
Dr Alexey LAGUNIN
(INSTITUTE OF BIOMEDICAL CHEMISTRY, Moscow, Russia)
12:40Active QSAR Modelling for Evironmental Toxicity Prediction of Chemical Substances
Prof. Yoshimasa TAKAHASHI
(TOYOHASHI UNIVERSITY OF TECHNOLOGY, Toyohashi, Japan)
13:00Lunch
13:00Company Workshop organised by BIOVIA (formerly Accelrys) (lunch served in auditorium for workshop attendees)
14:30Poster Session & Exhibition
Session 6 - Translational Bioinformatics: From Genomes to Drugs
Session Chair
Prof. Anna LINUSSON
(UMEA UNIVERSITY, Umea, Sweden)
15:30The Impact of Large-Scale Genetic Data on Drug Targets
Dr Josef SCHEIBER
(BIOVARIANCE GMBH, Munich, Germany)
15:50Applications 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)
16:30Coffee Break & Exhibition
17:15Chemical Informatics Applied to Health and Drug Safety
Dr John OVERINGTON
(THE EUROPEAN BIOINFORMATICS INSTITUTE, London, United Kingdom)
Wednesday September 3, 2014
Session 7 - Non-Traditional Applications of QSAR & Modeling (Cosmetics, Food Supplements, Drug Delivery, Materials- and Nano-Informatics)
Session Chair
Dr David T MANALLACK
(MONASH UNIVERSITY, Parkville, Australia)
08:45From 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)
09:30QSPR Modeling of Chemical And Physical Stability of Pharmaceuticals
Dr Yuriy ABRAMOV
(PFIZER, Groton, United States)
09:50Recent Trends in QSAR Modeling of Chemical Mixtures
Dr Eugene MURATOV
(UNIVERSITY OF NORTH CAROLINA, Chapel Hill, United States)
10:10Material-Informatics: Chemoinformatics and Combinatorial Material Science for the Design of Novel Photovoltaic Cells
Prof. Hanoch SENDEROWITZ
(BAR-ILAN UNIVERSITY, Ramat Gan, Israel)
10:30Coffee Break & Exhibition
Session 8 - Hansch Session - Grand Challenges for QSAR
Session Chair
Prof. Alexander TROPSHA
(UNIVERSITY OF NORTH CAROLINA AT CHAPEL HILL, Chapel Hill, United States)
11:15On the Nature of Non-Classical Hydrogen Bonds and Aromatic Interactions
Prof. Anna LINUSSON
(UMEA UNIVERSITY, Umea, Sweden)
11:35Molecular Design of Bivalent and Dual Action Drugs
Prof. Nikolay S. ZEFIROV
(INSTITUTE OF PHYSIOLOGICALLY ACTIVE COMPOUNDS, Moscow, Russia)
11:55The Road Ahead: New Challenges for Computational Forecasts
Prof. Tudor I. OPREA
(UNIVERSITY OF NEW MEXICO, Albuquerque, United States)
12:15In 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)
12:35Lunch & Exhibition
12:35Company Workshop organised by Chemical Computing Group (lunch served in auditorium for workshop attendees)
14:00Hansch Awardee: Lessons Learned from Chemical and Biological Data - Scientifically, and Personally
Prof. Andreas BENDER
(UNIVERSITY OF CAMBRIDGE, Cambridge, United Kingdom)
15:00Excursion Tour 5 - Hermitage (until 19:00)
16:00Excursion Tour 6 - Boat Trip (until 17:30)
20:00Banquet
Thursday September 4, 2014
Session 9 - Emerging QSAR and Modeling Methods
Session Chair
Prof. Antonia TAVARES DO AMARAL
(UNIVERSITY OF SÃO PAULO, São Paulo, Brazil)
08:45Integrating Pharmacometrics into Drug Development
Dr Roberta BURSI
(GRÜNENTHAL, Aachen, Germany)
09:30META-QSAR
Dr Larisa SOLDATOVA
(BRUNEL UNIVERSITY OF LONDON, Uxbridge, United Kingdom)
09:50Performance Evaluation of Common Virtual Screening Tools on Selected Representatives of Different Target Classes
Mrs Teresa KASERER
(UNIVERSITY OF INNSBRUCK, Innsbruck, Austria)
10:10Structural and Functional Interpretation of QSAR Models
Dr Pavel POLISHCHUK
(A.V. BOGATSKY PHYSICO-CHEMICAL INSTITUTE, Olomouc, Czech Republic)
10:30Coffee Break & Exhibition
11:15Closing 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)
12:004 poster presentations selected by the committee (5 minutes each)
Session Chair
Prof. INDIRA GHOSH
(SCIS, JNU, New Delhi, India)
12:25Closing Ceremony
13:00Lunch
Seminar/Roundtable: (Q)SAR-Related European InitiativesHot 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)
14:00EU-Openscreen? A Pan-European Resource and Infrastructure to Support chemical Biology Research
Dr Ronald FRANK
(FMP, Berlin, Germany)
14:20eTOX: Integrative Strategies for Predicting Drug Toxicities
Prof. Ferran SANZ
(UNIVERSITY POMPEU FABRA, Barcelona, Spain)
14:40Open PHACTS - The Use of Open Data for in silico Models
Prof. Gerhard ECKER
(UNIVERSITY OF VIENNA, Vienna, Austria)
15:00When is Software Accepted by Medicinal Chemists? SEESAR: a Lead Optimization Example
Dr Marcus GASTREICH
(BIOSOLVEIT, St. Augustin, Germany)
15:20EU's Framework Programme for Research and Innovation Horizon 2020: Cooperation Opportunities (tentative)
Mrs Maria PUTSELEVA
(DELEGATION OF THE EUROPEAN UNION TO RUSSIA, Russia)
15:35Roundtable
Session Chair
Prof. Tudor I. OPREA
(UNIVERSITY OF NEW MEXICO, Albuquerque, United States)
14:00Cosmo Sigma-Surfaces and Local Sigma-Profiles as Extremely Robust Descriptors for Alignment, 3D-Similarity and 3D-QSAR
Prof. Andreas KLAMT
(COSMOLOGIC, Leverkusen, Germany)
14:20Structural Sensitivity Analysis Using Matched Molecular Pairs
Dr Robert D. CLARK
(SIMULATIONS PLUS, INC, Lancaster, United States)
14:40QDB: From Static to Dynamic Nature of Published QSAR-S
Dr Uko MARAN
(UNIVERSITY OF TARTU, Tartu, Estonia)
15:00Cross-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)
15:20Semi-quantitative SAR Using Bayesian Modelling on Activity Cliffs
Dr Mark MACKEY
(CRESSET BIOMOLECULAR DISCOVERY LIMITED, Cambridgeshire, United Kingdom)
15:40Surflex QMOD: Protein Pocket Modeling for Affinity Prediction
Dr Alexander STEUDLE
(CERTARA, München, Germany)
16:00Might Template COMFA Integrate Structure-Based and Ligand-Based Design?
Dr Richard CRAMER
(TRIPOS, Santa Fe, United States)

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