20th EuroQSAR
Conferences > Archives > EuroQSAR 2014

Confirmed Speakers


Keynote Lectures

Hansch Awardee: Lessons Learned from Chemical and Biological Data - Scientifically, and Personally
Prof. Andreas BENDERProf. 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 BRENEMANProf. Curt BRENEMAN
(RENSSELAER EXPLORATORY CENTER FOR CHEMINFORMATICS RESEARCH, Troy, United States)

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Integrating Pharmacometrics into Drug Development
Dr Roberta BURSIDr Roberta BURSI
(GRÜNENTHAL, Aachen, Germany)

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Lead Discovery and Optimisation by Use of Interaction Kinetic Analysis
Prof. Helena DANIELSONProf. Helena DANIELSON
(UPPSALA UNIVERSITY, Uppsala, Sweden)

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Open PHACTS - The Use of Open Data for in silico Models
Prof. Gerhard ECKERProf. Gerhard ECKER
(UNIVERSITY OF VIENNA, Vienna, Austria)
Navigation in Chemical Space Towards Biological Activity
Dr Peter ERTLDr 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 FUJITAProf. Toshio FUJITA
(KYOTO UNIVERSITY, Kyoto, Japan)

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Computational Toxicology – An Essential Part of Drug Safety
Dr Catrin HASSELGRENDr Catrin HASSELGREN
(UNIVERSITY OF NEW MEXICO, Albuquerque, United States)

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Chemical Informatics Applied to Health and Drug Safety
Dr John OVERINGTONDr John OVERINGTON
(THE EUROPEAN BIOINFORMATICS INSTITUTE, London, United Kingdom)
Ensemble-Based Drug Design, Combining Protein Structures and Simulations
Dr Will PITTDr 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. REEDDr John C. REED
(F. HOFFMANN-LA-ROCHE, Basel, Switzerland)

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eTOX: Integrative Strategies for Predicting Drug Toxicities
Prof. Ferran SANZProf. 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 WEGNERDr Joerg Kurt WEGNER
(JOHNSON & JOHNSON, Beerse, Belgium)

Hansch Session

On the Nature of Non-Classical Hydrogen Bonds and Aromatic Interactions
Prof. Anna LINUSSONProf. Anna LINUSSON
(UMEA UNIVERSITY, Umea, Sweden)

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The Road Ahead: New Challenges for Computational Forecasts
Prof. Tudor I. OPREAProf. 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 RAEVSKYProf. Oleg RAEVSKY
(INSTITUTE OF PHYSIOLOGICALLY ACTIVE COMPOUDS, Moscow, Russia)
Molecular Design of Bivalent and Dual Action Drugs
Prof. Nikolay S. ZEFIROVProf. 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 CAPPELDr 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 GASTREICHDr 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
Dr. Antonio MACCHIARULODr. Antonio MACCHIARULO
(UNIVERSITY OF PERUGIA, Perugia, Italy)
Semi-quantitative SAR Using Bayesian Modelling on Activity Cliffs
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
(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 SENDEROWITZProf. 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 AT CHAPEL HILL, Chapel Hill, United States)
Chemical Data Visualization and Modeling: Big Data Challenge
Prof. Alexandre VARNEK
(UNIVERSITY OF STRASBOURG, Strasbourg, France)

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