20th EuroQSAR

Understanding Chemical-Biological Interactions

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

Programme


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)

09:00

Excursion Tour 1 - Peterhof (until 14:00)

10:00

Excursion Tour 2 - Pavlovsk and Pushkin (until 15:00)

12:00

Excursion Tour 3 - Hermitage (until 16:00)

14:00

Registration

15:00

Excursion Tour 4 - Boat Trip (until 16:30)

Session Chair:

Prof. Vladimir POROIKOV
INSTITUTE OF BIOMEDICAL CHEMISTRY, Moscow, Russia

17:00

Opening Ceremony

17:30

Opening Lecture - (Q)SAR, the Lifelong Learning for my Research Career

Prof. Toshio FUJITA
KYOTO UNIVERSITY, Kyoto, Japan

18:15

Welcome drink

08:00

Registration

Session 1 - Chemical-Biological Space: Representation, Visualization and Navigation

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

Session 2 - Chemo- and Bioinformatics Approaches to Multi-Target (Q)SAR

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

13:00

Workshop organised by OpenEye (lunch served in auditorium for workshop attendees)

14:30

Poster Session & Exhibition

Session 3 - Modeling of Protein-Ligand Interactions: Structure, Function and Dynamics

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

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

Session 4 - Assessing Ligand Binding Kinetics

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

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, New Delhi, 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

Session 5 - Computational Toxicology in Drug and Chemical Safety Assessment

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, Albuquerque, 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

13:00

Company Workshop organised by BIOVIA (formerly Accelrys) (lunch served in auditorium for workshop attendees)

14:30

Poster Session & Exhibition

Session 6 - Translational Bioinformatics: From Genomes to Drugs

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

17:15

Chemical Informatics Applied to Health and Drug Safety

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

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

08:45

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

Session 8 - Hansch Session - Grand Challenges for QSAR

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

12:35

Company Workshop organised by Chemical Computing Group (lunch served in auditorium for workshop attendees)

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)

16:00

Excursion Tour 6 - Boat Trip (until 17:30)

20:00

Banquet

Session 9 - Emerging QSAR and Modeling Methods

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

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)

Session Chair

Prof. INDIRA GHOSH
SCIS, JNU, New Delhi, India

12:25

Closing Ceremony

13:00

Lunch

14:20

Start of sessions

Seminar/Roundtable: (Q)SAR-Related European Initiatives
Hot Topics: Modern Techniques in Computer-Aided Drug Discovery
Seminar/Roundtable: (Q)SAR-Related European Initiatives
Moderators
Prof. Gerhard ECKER
UNIVERSITY OF VIENNA, Vienna, Austria
Prof. Ferran SANZ
UNIVERSITY POMPEU FABRA, Barcelona, Spain
Hot Topics: Modern Techniques in Computer-Aided Drug Discovery
Session Chair
Prof. Tudor I. OPREA
UNIVERSITY OF NEW MEXICO, Albuquerque, United States