Understanding Chemical-Biological Interactions
St. Petersburg, Russia August 31-September 4, 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)
Excursion Tour 1 - Peterhof (until 14:00)
Excursion Tour 2 - Pavlovsk and Pushkin (until 15:00)
Excursion Tour 3 - Hermitage (until 16:00)
Registration
Excursion Tour 4 - Boat Trip (until 16:30)
Session Chair:
Prof. Vladimir POROIKOV
INSTITUTE OF BIOMEDICAL CHEMISTRY, Moscow, Russia
Opening Ceremony
Opening Lecture - (Q)SAR, the Lifelong Learning for my Research Career
Prof. Toshio FUJITA
KYOTO UNIVERSITY, Kyoto, Japan
Welcome drink
Registration
Session Chair
Dr Marc NICKLAUS
NATIONAL CANCER INSTITUTE, Frederick, United States
Navigation in Chemical Space Towards Biological Activity
Dr Peter ERTL
NOVARTIS INSTITUTE FOR BIOMEDICAL RESEARCH, Basel, Switzerland
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
Chemical Data Visualization and Modeling: Big Data Challenge
Prof. Alexandre VARNEK
UNIVERSITY OF STRASBOURG, Strasbourg, France
Large-Scale SAR-Mining and Visualization in Pharmaceutical Research
Dr VEER SHANMUGASUNDARAM
PFIZER, Groton, CT, United States
Coffee Break - sponsored by SciFinder - Chemical Abstracts Service (CAS)
& Exhibition
Session Chair
Prof. Gabriele COSTANTINO
UNIVERSITY OF PARMA, Parma, Italy
Opportunities and Challenges in Therapeutics Discovery and Development
Dr John C. REED
F. HOFFMANN-LA-ROCHE, Basel, Switzerland
Protein Active Site Comparison with Sitehopper: Phylogeny to Polypharmacology
Dr Paul HAWKINS
OPENEYE SCIENTIFIC SOFTWARE, Santa Fe, United States
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
Molecular Field Topology Analysis (MFTA) as a Tool For Multi-Target QSAR
Dr Vladimir A. PALYULIN
LOMONOSOV MOSCOW STATE UNIVERSITY, Moscow, Russia
Lunch
Workshop organised by OpenEye (lunch served in auditorium for workshop attendees)
Poster Session & Exhibition
Session Chair
Dr Uko MARAN
UNIVERSITY OF TARTU, Tartu, Estonia
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
Importance of Conformations in Ligand-Based Drug Discovery Approaches
Dr Daniel CAPPEL
SCHRÖDINGER, Mannheim, Germany
Predicting Dynamically Dominated Allostery from Constraint Network Analysis
Prof. Holger GOHLKE
HEINRICH-HEINE-UNIVERSITY DÜSSELDORF, Düsseldorf, Germany
Coffee Break - sponsored by SciFinder - Chemical Abstracts Service (CAS)
& Exhibition
Ensemble-Based Drug Design, Combining Protein Structures and Simulations
Dr Will PITT
UCB PHARMA, Slough, United Kingdom
City Tour for participants
Session Chair
Dr Vladimir A. PALYULIN
LOMONOSOV MOSCOW STATE UNIVERSITY, Moscow, Russia
Lead Discovery and Optimisation by Use of Interaction Kinetic Analysis
Prof. Helena DANIELSON
UPPSALA UNIVERSITY, Uppsala, Sweden
Session Chair
Dr Vladimir A. PALYULIN
LOMONOSOV MOSCOW STATE UNIVERSITY, Moscow, Russia
Which Distance For Similarity/Diversity Analysis?
Prof. Roberto TODESCHINI
UNIVERSITY OF MILANO-BICOCCA, Milano, Italy
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
Identification of Mechanism of Action of DNA-Topoisomerase II Inhibitors By Molecular Modeling Studies
Prof. Esin AKI-YALCIN
ANKARA UNIVERSITY, Ankara, Turkey
Coffee Break & Exhibition
Session Chair
Prof. Alexandre VARNEK
UNIVERSITY OF STRASBOURG, Strasbourg, France
Computational Toxicology – An Essential Part of Drug Safety
Dr Catrin HASSELGREN
UNIVERSITY OF NEW MEXICO, Albuquerque, United States
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 Systems Biology Identification of Drug Targets Related with Cardiovascular Adverse Effects
Dr Alexey LAGUNIN
INSTITUTE OF BIOMEDICAL CHEMISTRY, Moscow, Russia
Active QSAR Modelling for Evironmental Toxicity Prediction of Chemical Substances
Prof. Yoshimasa TAKAHASHI
TOYOHASHI UNIVERSITY OF TECHNOLOGY, Toyohashi, Japan
Lunch
Company Workshop organised by BIOVIA (formerly Accelrys) (lunch served in auditorium for workshop attendees)
Poster Session & Exhibition
The Impact of Large-Scale Genetic Data on Drug Targets
Dr Josef SCHEIBER
BIOVARIANCE GMBH, Munich, Germany
Applications of Proteochemometrics – From Species Extrapolation to Cell Line Sensitivity Modelling
Dr Isidro CORTES
INSTITUT PASTEUR, Paris, France
“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
Coffee Break & Exhibition
Chemical Informatics Applied to Health and Drug Safety
Dr John OVERINGTON
THE EUROPEAN BIOINFORMATICS INSTITUTE, London, United Kingdom
Session Chair
Dr David T MANALLACK
MONASH UNIVERSITY, Parkville, Australia
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
QSPR Modeling of Chemical And Physical Stability of Pharmaceuticals
Dr Yuriy ABRAMOV
PFIZER, Groton, United States
Recent Trends in QSAR Modeling of Chemical Mixtures
Dr Eugene MURATOV
UNIVERSITY OF NORTH CAROLINA, Chapel Hill, United States
Material-Informatics: Chemoinformatics and Combinatorial Material Science for the Design of Novel Photovoltaic Cells
Prof. Hanoch SENDEROWITZ
BAR-ILAN UNIVERSITY, Ramat Gan, Israel
Coffee Break & Exhibition
Session Chair
Prof. Alexander TROPSHA
UNIVERSITY OF NORTH CAROLINA, Chapel Hill, United States
On the Nature of Non-Classical Hydrogen Bonds and Aromatic Interactions
Prof. Anna LINUSSON
UMEA UNIVERSITY, Umea, Sweden
Molecular Design of Bivalent and Dual Action Drugs
Prof. Nikolay S. ZEFIROV
INSTITUTE OF PHYSIOLOGICALLY ACTIVE COMPOUNDS, Moscow, Russia
The Road Ahead: New Challenges for Computational Forecasts
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
INSTITUTE OF PHYSIOLOGICALLY ACTIVE COMPOUDS, Moscow, Russia
Lunch & Exhibition
Company Workshop organised by Chemical Computing Group (lunch served in auditorium for workshop attendees)
Hansch Awardee: Lessons Learned from Chemical and Biological Data - Scientifically, and Personally
Prof. Andreas BENDER
UNIVERSITY OF CAMBRIDGE, Cambridge, United Kingdom
Excursion Tour 5 - Hermitage (until 19:00)
Excursion Tour 6 - Boat Trip (until 17:30)
Banquet
Session Chair
Prof. Antonia TAVARES DO AMARAL
UNIVERSITY OF SÃO PAULO, São Paulo, Brazil
META-QSAR
Dr Larisa SOLDATOVA
BRUNEL UNIVERSITY OF LONDON, Uxbridge, United Kingdom
Performance Evaluation of Common Virtual Screening Tools on Selected Representatives of Different Target Classes
Mrs Teresa KASERER
UNIVERSITY OF INNSBRUCK, Innsbruck, Austria
Structural and Functional Interpretation of QSAR Models
Dr Pavel POLISHCHUK
A.V. BOGATSKY PHYSICO-CHEMICAL INSTITUTE, Olomouc, Czech Republic
Coffee Break & Exhibition
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
4 poster presentations selected by the committee (5 minutes each)
Session Chair
Prof. INDIRA GHOSH
SCIS, JNU, New Delhi, India
Closing Ceremony
Lunch
Start of sessions