20th EuroQSAR

Understanding Chemical-Biological Interactions

 St. Petersburg, Russia    August 31-September 4, 2014

Keynote Lectures

Hansch Awardee: Lessons Learned from Chemical and Biological Data - Scientifically, and Personally

Prof. Andreas BENDER
Prof. Andreas BENDER
UNIVERSITY OF CAMBRIDGE, Cambridge, United Kingdom

From QSAR to MQSPR and Beyond: Predictive Materials Informatics Using a Blend of Heuristic and Physics-Based Methods

Prof. Curt BRENEMAN
Prof. Curt BRENEMAN
RENSSELAER EXPLORATORY CENTER FOR CHEMINFORMATICS RESEARCH, Troy, United States
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Integrating Pharmacometrics into Drug Development

Dr Roberta BURSI
Dr Roberta BURSI
GRÜNENTHAL, Aachen, Germany
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Lead Discovery and Optimisation by Use of Interaction Kinetic Analysis

Prof. Helena DANIELSON
Prof. Helena DANIELSON
UPPSALA UNIVERSITY, Uppsala, Sweden
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Open PHACTS - The Use of Open Data for in silico Models

Prof. Gerhard ECKER
Prof. Gerhard ECKER
UNIVERSITY OF VIENNA, Vienna, Austria

Navigation in Chemical Space Towards Biological Activity

Dr Peter ERTL
Dr Peter ERTL
NOVARTIS INSTITUTE FOR BIOMEDICAL RESEARCH, Basel, Switzerland
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Opening Lecture - (Q)SAR, the Lifelong Learning for my Research Career

Prof. Toshio FUJITA
Prof. Toshio FUJITA
KYOTO UNIVERSITY, Kyoto, Japan
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Computational Toxicology – An Essential Part of Drug Safety

Dr Catrin HASSELGREN
Dr Catrin HASSELGREN
UNIVERSITY OF NEW MEXICO, Albuquerque, United States
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Chemical Informatics Applied to Health and Drug Safety

Dr John OVERINGTON
Dr John OVERINGTON
THE EUROPEAN BIOINFORMATICS INSTITUTE, London, United Kingdom

Ensemble-Based Drug Design, Combining Protein Structures and Simulations

Dr Will PITT
Dr Will PITT
UCB PHARMA, Slough, United Kingdom
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EU's Framework Programme for Research and Innovation Horizon 2020: Cooperation Opportunities (tentative)

 Mrs Maria PUTSELEVA
Mrs Maria PUTSELEVA
DELEGATION OF THE EUROPEAN UNION TO RUSSIA, Russia

Opportunities and Challenges in Therapeutics Discovery and Development

Dr John C. REED
Dr John C. REED
F. HOFFMANN-LA-ROCHE, Basel, Switzerland
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eTOX: Integrative Strategies for Predicting Drug Toxicities

Prof. Ferran SANZ
Prof. Ferran SANZ
UNIVERSITY POMPEU FABRA, Barcelona, Spain
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Closing Lecture - Large-Scale Chemogenomics in Pharma - Definition, Benchmarking, and Application

Dr Joerg Kurt WEGNER
Dr Joerg Kurt WEGNER
JOHNSON & JOHNSON, Beerse, Belgium

Hansch Session

On the Nature of Non-Classical Hydrogen Bonds and Aromatic Interactions

Prof. Anna LINUSSON
Prof. Anna LINUSSON
UMEA UNIVERSITY, Umea, Sweden
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The Road Ahead: New Challenges for Computational Forecasts

Prof. Tudor I. OPREA
Prof. Tudor I. OPREA
UNIVERSITY OF NEW MEXICO, Albuquerque, United States

In Silico Prediction of Aqueous Solubility, from Random Global Model to Individual Local Regression for Each Chemical of Interest

Prof. Oleg RAEVSKY
Prof. Oleg RAEVSKY
INSTITUTE OF PHYSIOLOGICALLY ACTIVE COMPOUDS, Moscow, Russia

Molecular Design of Bivalent and Dual Action Drugs

Prof. Nikolay S. ZEFIROV
Prof. Nikolay S. ZEFIROV
INSTITUTE OF PHYSIOLOGICALLY ACTIVE COMPOUNDS, Moscow, Russia
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Oral Communications

QSPR Modeling of Chemical And Physical Stability of Pharmaceuticals

Dr Yuriy ABRAMOV
PFIZER, Groton, United States

Identification of Mechanism of Action of DNA-Topoisomerase II Inhibitors By Molecular Modeling Studies

Prof. Esin AKI-YALCIN
ANKARA UNIVERSITY, Ankara, Turkey

Importance of Conformations in Ligand-Based Drug Discovery Approaches

Dr Daniel CAPPEL
Dr Daniel CAPPEL
SCHRÖDINGER, Mannheim, Germany

Structural Sensitivity Analysis Using Matched Molecular Pairs

Dr Robert D. CLARK
SIMULATIONS PLUS, INC, Lancaster, United States

Applications of Proteochemometrics – From Species Extrapolation to Cell Line Sensitivity Modelling

Dr Isidro CORTES
INSTITUT PASTEUR, Paris, France

Might Template COMFA Integrate Structure-Based and Ligand-Based Design?

Dr Richard CRAMER
TRIPOS, Santa Fe, United States

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

EU-Openscreen? A Pan-European Resource and Infrastructure to Support chemical Biology Research

Dr Ronald FRANK
FMP, Berlin, Germany

When is Software Accepted by Medicinal Chemists? SEESAR: a Lead Optimization Example

Dr Marcus GASTREICH
Dr Marcus GASTREICH
BIOSOLVEIT, St. Augustin, Germany

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, New Delhi, India

Predicting Dynamically Dominated Allostery from Constraint Network Analysis

Prof. Holger GOHLKE
HEINRICH-HEINE-UNIVERSITY DÜSSELDORF, Düsseldorf, Germany

Protein Active Site Comparison with Sitehopper: Phylogeny to Polypharmacology

Dr Paul HAWKINS
OPENEYE SCIENTIFIC SOFTWARE, Santa Fe, United States

Performance Evaluation of Common Virtual Screening Tools on Selected Representatives of Different Target Classes

Mrs Teresa KASERER
UNIVERSITY OF INNSBRUCK, Innsbruck, Austria

“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

Cosmo Sigma-Surfaces and Local Sigma-Profiles as Extremely Robust Descriptors for Alignment, 3D-Similarity and 3D-QSAR

Prof. Andreas KLAMT
COSMOLOGIC, Leverkusen, Germany

Chemical Systems Biology Identification of Drug Targets Related with Cardiovascular Adverse Effects

Dr Alexey LAGUNIN
INSTITUTE OF BIOMEDICAL CHEMISTRY, Moscow, Russia

Ligand Promiscuity and Conformational Specificity in the Aryl Hydrocarbon Receptor (AHR): The Case of L-Tryptophan Metabolites

Prof. Antonio MACCHIARULO
Prof. Antonio MACCHIARULO
UNIVERSITY OF PERUGIA, Perugia, Italy

Semi-quantitative SAR Using Bayesian Modelling on Activity Cliffs

Dr Mark MACKEY
CRESSET BIOMOLECULAR DISCOVERY LIMITED, Cambridgeshire, United Kingdom
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QDB: From Static to Dynamic Nature of Published QSAR-S

Dr Uko MARAN
UNIVERSITY OF TARTU, Tartu, Estonia

Recent Trends in QSAR Modeling of Chemical Mixtures

Dr Eugene MURATOV
UNIVERSITY OF NORTH CAROLINA, Chapel Hill, United States

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

Molecular Field Topology Analysis (MFTA) as a Tool For Multi-Target QSAR

Dr Vladimir A. PALYULIN
Dr Vladimir A. PALYULIN
LOMONOSOV MOSCOW STATE UNIVERSITY, Moscow, Russia

Structural and Functional Interpretation of QSAR Models

Dr Pavel POLISHCHUK
A.V. BOGATSKY PHYSICO-CHEMICAL INSTITUTE, Olomouc, Czech Republic

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

The Impact of Large-Scale Genetic Data on Drug Targets

Dr Josef SCHEIBER
BIOVARIANCE GMBH, Munich, Germany

Material-Informatics: Chemoinformatics and Combinatorial Material Science for the Design of Novel Photovoltaic Cells

Prof. Hanoch SENDEROWITZ
Prof. Hanoch SENDEROWITZ
BAR-ILAN UNIVERSITY, Ramat Gan, Israel

Large-Scale SAR-Mining and Visualization in Pharmaceutical Research

Dr VEER SHANMUGASUNDARAM
PFIZER, Groton, CT, United States

META-QSAR

Dr Larisa SOLDATOVA
BRUNEL UNIVERSITY OF LONDON, Uxbridge, United Kingdom

Surflex QMOD: Protein Pocket Modeling for Affinity Prediction

Dr Alexander STEUDLE
CERTARA, München, Germany

Active QSAR Modelling for Evironmental Toxicity Prediction of Chemical Substances

Prof. Yoshimasa TAKAHASHI
TOYOHASHI UNIVERSITY OF TECHNOLOGY, Toyohashi, Japan

Which Distance For Similarity/Diversity Analysis?

Prof. Roberto TODESCHINI
UNIVERSITY OF MILANO-BICOCCA, Milano, Italy

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

Chemical Data Visualization and Modeling: Big Data Challenge

Prof. Alexandre VARNEK
UNIVERSITY OF STRASBOURG, Strasbourg, France