20th EuroQSAR

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

Prof. Andreas BENDER

UNIVERSITY OF CAMBRIDGE, United Kingdom

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
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Prof. Curt BRENEMAN

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Curt Breneman grew up in Santa Monica, California, and earned a B.S. in Chemistry at UCLA in 1980 followed by a Ph.D. in Chemistry at UC Santa Barbara in 1987. After two years at Yale University with Professor Ken Wiberg, Dr. Breneman joined the faculty of the Department of Chemistry & Chemical Biology at Rensselaer Polytechnic Institute (RPI) where he is now a Full Professor and Department Head. Dr. Breneman founded the Rensselaer Exploratory Center for Cheminformatics (RECCR) in 2005 and remains its director. He is also on the Executive Committee of Rensselaer’s “Big Data” IDEA Institute. The Breneman research group specializes in the development of new hybrid molecular property descriptors and specialized machine learning methods that can be applied to a diverse set of physical, polymer/nanocomposite material and biochemical problems. Of paramount interest are methods that can increase the information content of molecular descriptors by incorporating “just enough” physics, as well as machine learning techniques that can exploit this information to create validated, predictive property models. Current application areas include the thermomechanical and dielectric properties of polymers and polymer nanocomposites, as well as pharmaceutical ADME prediction, virtual high-throughput screening of drug candidates, protein chromatography modeling (HIC and ion-exchange), and HIV entry inhibitors.

Integrating Pharmacometrics into Drug Development

Dr Roberta BURSI

GRÜNENTHAL, Aachen, Germany
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Dr Roberta BURSI

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Dr. Roberta Bursi has obtained her Ph.D. in Computational Chemistry at the University of Southern California, Los Angeles. Dr. Bursi has more than 15 years’ experience working in the Pharmaceutical industry where she has promoted, developed and implemented quantitative methods across drug research and development processes.
Dr. Bursi is currently heading the Pharmacometrics Department at Grünenthal, Germany.

Lead Discovery and Optimisation by Use of Interaction Kinetic Analysis

Prof. Helena DANIELSON

UPPSALA UNIVERSITY, Uppsala, Sweden
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Prof. Helena DANIELSON

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Helena Danielson is Professor of Biochemistry at Uppsala University in Sweden since 2002 and Chief Scientific Officer of Beactica AB. She is a specialist in enzyme-based drug discovery and molecular recognition. Her education includes a Master of Science in Chemical Engineering at Lund University in 1982 and, as a Fulbright scholar, a Master of Science in Biochemistry, University of Rochester, Rochester, NY, USA in 1984, and a Ph. D. in Biochemistry at Stockholm University in 1987. As a postdoc at Karolinska Institutet in Stockholm Helena Danielson started a research project on HIV protease as a drug target for AIDS, and has since expanded her research to other enzymes and diseases, more recently also with an interest in membrane receptors and neurological drug targets. Helena Danielson has focused on developing enzymology for drug discovery, and in particular biomolecular interaction analysis for detailed studies of enzyme-inhibitor interactions and other important recognition processes in the life science area. Helena Danielson co-founded Beactica AB in 2006. The company is a specialist drug discovery company that generates novel drug leads from low molecular weight fragments by integrating biomolecular interaction analysis with in silico molecular docking techniques.

Open PHACTS - The Use of Open Data for in silico Models

Prof. Gerhard ECKER

UNIVERSITY OF VIENNA, Vienna, Austria

Navigation in Chemical Space Towards Biological Activity

Dr Peter ERTL

NOVARTIS INSTITUTE FOR BIOMEDICAL RESEARCH, Basel, Switzerland
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Dr Peter ERTL

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Peter Ertl studied organic chemistry and received his PhD at the University of Bratislava before joining Ciba-Geigy in Basel. After a merger with Sandoz to form Novartis he became Head of the Cheminformatics group in Pharma Research, responsible for development of new methods for the calculation of molecular properties and cheminformatics tools. Peter is author of more than 100 publications and book chapters concerning all areas of cheminformatics and computational chemistry. In the cheminformatics community he is best known as author of the JME structure drawing applet and the fast fragment based method to calculate molecular polar surface area. http://peter-ertl.com

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

Prof. Toshio FUJITA

KYOTO UNIVERSITY, Kyoto, Japan
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Prof. Toshio FUJITA

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Education:
1948~1951: Kyoto University, Department of Agricultural Chemistry
1961~1963: Pomona College, Department of Chemistry, Postdoctoral Fellow (Professor Corwin Hansch)
1963~1964: University of Illinois, Department of Chemistry, Postdoctoral Fellow (Professor Kenneth Rinehart)

Degrees:
B.S. Kyoto University, March 1951
D.Sc. Kyoto University, February 1962

Professional Positions :
1951 ~ 1964: Instructor, Kyoto University
1964 ~ 1966: Lecturer, Kyoto University
1966 ~ 1981: Associate Professor, Kyoto University
1981 ~ March 1992: Professor, Kyoto University
1992 ~ 1998: Consultant, Fujitsu Kansai Systems Laboratory
March 1992 to date: Professor Emeritus, Kyoto University

Professional Society Memberships:
Japan Society for Bioscience, Biotechnology and Agrochemistry (Formerly Agricultural Chemical Society of Japan).
Chemical Society of Japan.
Pharmaceutical Society of Japan.
Pesticide Science Society of Japan.
American Chemica1 Society.

Editorial and Advisory Positions :
Quantitative Structure-Activity Relationship (Wiley-VCH): 1982 ~ 2003
QSAR and Combinatorial Sciences (Wiley-VCH): 2004 to date
Pesticide Biochemistry and Physiology (Academic Press): 1987 ~ 1997
Pest Management Science (Formerly Pesticide Science): 1990 to date
Pharmacochemistry Library (Elsevier): 1989 ~ 2002

Professional Activities:
Organizing Committee and Scientific Program Committee Member of the 5th International Congress of Pesticide Chemistry, Kyoto, 1982
Vice President, The Pesticide Science Society of Japan, 1983~1984
President, The Pesticide Science Society of Japan, 1985~1986
Chairman, The Kansai Section of the Japan Society for Bioscience, Biotechnology and Agrochemistry, 1989~1990

Computational Toxicology – An Essential Part of Drug Safety

Dr Catrin HASSELGREN

UNIVERSITY OF NEW MEXICO, South San Francisco, CA, United States
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Dr Catrin HASSELGREN

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Catrin Hasselgren received her PhD in chemistry from the Chalmers Institute of Technology, Gothenburg in 2002. She joined AstraZeneca as a postdoctoral fellow in 2002 and worked on developing new tools and methods for applications such as site of metabolism predictions, P450 inhibition and hERG binding. She later became responsible for the scientific development of tools and models in the areas of genetic toxicity, reactive metabolites and reproductive toxicity and has contributed significantly to lead the design and introduction of several new systems that are used regularly within AstraZeneca. Since 2012, she heads the Computational ADME and Safety group within AstraZeneca.

Chemical Informatics Applied to Health and Drug Safety

Dr John OVERINGTON

THE EUROPEAN BIOINFORMATICS INSTITUTE, Oxford , United Kingdom

Ensemble-Based Drug Design, Combining Protein Structures and Simulations

Dr Will PITT

UCB PHARMA, Slough, United Kingdom
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Dr Will PITT

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Dr Will Pitt is a Senior Principal Scientist in Computer-Aided Drug Discovery group of UCB Pharma, based at their research site in Slough, UK. He was initially trained in structural biology and molecular modelling in the Crystallography Department of Birkbeck College, London. It was an exciting time in the Department; structure-based drug design was in its infancy. Group leaders within the department included Tom Blundell. Will did his PhD with Julia Goodfellow, predicting the binding sites of water molecules on the surface of proteins using empirical methods and molecular dynamics. Since leaving Birkbeck, Will has spent almost 20 years within the pharmaceutical industry, actively applying SBDD as part of medicinal chemistry teams. His interests have diversified during this time and now include explorations of chemical space. He has contributed to numerous papers, chapters and patents. Perhaps the publication for which he his best known is entitled “Heteroaromatic rings of the future”. This paper describes the creation and analysis of a virtual chemical library. However, the talk that he will give at this conference is on an entirely different subject. It is based upon work done as a result of a renewed association with Tom Blundell, during a recent 4 year secondment to his lab at the University of Cambridge. UCB Pharma is seeking to produce novel treatments that will bring relief to the sufferers of severe medical disorders. This sometimes means taking on challenging protein-protein interaction and allosteric targets. Will’s recent work is motivated by these challenges and concerns the simultaneous use of ensembles of protein crystal structures and molecular dynamics trajectories in what he is calling ensemble-based drug discovery.

EU's Framework Programme for Research and Innovation Horizon 2020: Cooperation Opportunities (tentative)

Mrs Maria PUTSELEVA

DELEGATION OF THE EUROPEAN UNION TO RUSSIA, Russia

Opportunities and Challenges in Therapeutics Discovery and Development

Dr John C. REED

F. HOFFMANN-LA ROCHE, Basel, Switzerland
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Dr John C. REED

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John C Reed is Global Head of Roche Pharma Research and Early Development (pRED), and Member of the Enlarged Roche Corporate Executive Committee. With his broad scientific and medical background, Dr Reed is responsible for driving pRED’s strategy of translating a better understanding of disease mechanisms into promising new therapeutics. Dr Reed joined Roche on April 2, 2013. Before coming to Roche, Dr Reed was CEO at Sanford-Burnham Medical Research Institute in La Jolla, California. Under his leadership, Sanford-Burnham built its reputation as one of the world’s leading medical research institutes, with advances from Dr Reed’s own laboratory at the institute generating programs for cancer, neuroprotection, autoimmunity and other diseases. He is personally recognized as one of the world’s top biomedical researchers. Dr Reed has held faculty positions with several leading American universities. He has authored several hundred medical research publications and is among the world’s most highly cited scientists for his research contributions. He is an inventor of more than 100 patents, and the founder or co-founder of several biotechnology companies. Dr Reed has served on multiple scientific journal editorial and advisory boards, and as a director of several public biopharmaceutical and biotechnology companies. He earned his MD and PhD at the School of Medicine of the University of Pennsylvania. Respected professional organizations have recognized Dr Reed’s work with numerous awards and honors. In 2011, Dr Reed was elected Fellow of the American Association for the Advancement of Science.

eTOX: Integrative Strategies for Predicting Drug Toxicities

Prof. Ferran SANZ

UNIVERSITY POMPEU FABRA, Barcelona, Spain
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Prof. Ferran SANZ

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Professor of Biostatistics and Biomedical Informatics at Pompeu Fabra University (UPF). Scientific staff of the Hospital del Mar Medical Research Institute (IMIM). Director of the IMIM-UPF Research Programme on Biomedical Informatics (GRIB). Author of more than 120 articles in ISI-indexed journals. Mentor of 18 PhD thesis. Coordinator of eight EU-funded initiatives and a STOA report for the European Parliament. Currently academic coordinator of the IMI (Innovative Medicines Initiative) eTOX project on the in silico prediction of drug toxicity. Partner in several EU-funded projects, including the ongoing OpenPHACTS and EMIF IMI projects. Academic Coordinator of the Spanish Technology Platform on Innovative Medicines (PTEMI). Coordinator of the Biomedical Informatics Node of the Spanish Institute of Bioinformatics (INB). Scientific Director of Bioinformatics Barcelona (BIB). President of the European Federation for Medicinal Chemistry (EFMC) from January 2003 to December 2005. Vice-rector for Scientific Policy of the UPF from January 2004 to March 2009, currently delegate of the rector for strategic projects in the biomedical field. Member of the Scientific Committee of Innovative Medicines Initiative until 2013.

Closing Lecture - Large-Scale Chemogenomics in Pharma - Definition, Benchmarking, and Application

Dr Joerg Kurt WEGNER

JOHNSON & JOHNSON, Beerse, Belgium

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

Prof. Anna LINUSSON

UMEA UNIVERSITY, Umea, Sweden
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Prof. Anna LINUSSON

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: Anna Linusson, born 1970, has a master degree in biology at the University of Gothenburg. She obtained her doctorate in organic chemistry in 2000 at Umeå University with a thesis on library selection in combinatorial chemistry. Directly after, Anna Linusson joined AstraZeneca R&D Mölndal for a position as computational chemist in drug discovery projects. In 2004, she returned to Umeå University for a faculty position in computational chemistry at the Department of Chemistry. In the summer of 2013, she was appointed full Professor in Medicinal Chemistry at Umeå University. The focus of her research is directed towards fundamental aspects of interactions of small-molecular ligands with proteins, using both experimental and computational techniques. The research is performed within pharmaceutical relevant projects to contribute to the discovery of new molecules against for example rheumatoid arthritis, malaria and dengue fever.
Anna Linusson received the Corwin Hansch Award in 2011.

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

Molecular Design of Bivalent and Dual Action Drugs

Prof. Nikolay S. ZEFIROV

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

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http://org.chem.msu.su/~zefirov

Professor Nikolay S. Zefirov graduated from Lomonosov Moscow State University (MSU) in 1958. For more than 50 years, he holds various positions at the Department of Chemistry of the MSU; since 1994, he was the head of Organic Chemistry Division and since 2014 he is the head of Medicinal Chemistry and Advanced Organic Synthesis division. He received PhD and Dr. Sci. degrees in 1961 and 1966, respectively. Professor Zefirov was elected a corresponding member and a full member of the USSR Academy of Sciences in 1981 and 1987, respectively. Since 1987, he is the head of the Laboratory of Mathematical Chemistry and Computer-Assisted Synthesis at the N. D. Zelinsky Institute of Organic Chemistry of the Russian Academy of Sciences (RAS). In 1989–2006, he was the director of the Institute of Physiologically Active Compounds of the RAS; in 2006, he was appointed as a scientific supervisor at this institute. Professor Zefirov was awarded the Prize of the Government of the Soviet Union (1989) and Russia (2001). He received the Lomonosov Award (1983) and Butlerov Award (1994). Professor Zefirov is a member of the International Academy of Mathematical Chemistry. In 1974–1991, he headed the Division of Organic Chemistry at the Mendeleev USSR Chemical Society; currently, he is the president of the Medicinal Chemistry Section of the Mendeleev Russian Chemical Society. His research interests cover theoretical and synthetic organic chemistry, medicinal chemistry, mathematical chemistry and computer-aided molecular design.

QSPR Modeling of Chemical And Physical Stability of Pharmaceuticals

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

Importance of Conformations in Ligand-Based Drug Discovery Approaches

Dr Daniel CAPPEL

SCHRÖDINGER, Mannheim, Germany

Structural Sensitivity Analysis Using Matched Molecular Pairs

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

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

Cross-Mining in 3D-2D-1D, the PDB, Chemical Libraries and Structure Activities to Extract Shared Modes of Binding for PDB Ligand Substructures

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

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

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

Predicting Dynamically Dominated Allostery from Constraint Network Analysis

Protein Active Site Comparison with Sitehopper: Phylogeny to Polypharmacology

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

“Walking Toxic Pathways” - Changes in Gene Regulation Circuits Predict Human Toxicity of Chemical Compounds after Repeated Dose Inhalation Exposure

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

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

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

Semi-quantitative SAR Using Bayesian Modelling on Activity Cliffs

QDB: From Static to Dynamic Nature of Published QSAR-S

Recent Trends in QSAR Modeling of Chemical Mixtures

Conformational Energies of Small-Molecule Ligands in Protein-Ligand Complexes: A Quantum-Chemical Analysis of PDB Structures

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

Interactive Visualization of Large Databases In 2D And 3D Using the Chemical Space Mapplet and Its Application to Drug Discovery

The Impact of Large-Scale Genetic Data on Drug Targets

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

Prof. Hanoch SENDEROWITZ

BAR-ILAN UNIVERSITY, Ramat Gan, Israel

Large-Scale SAR-Mining and Visualization in Pharmaceutical Research

META-QSAR

Surflex QMOD: Protein Pocket Modeling for Affinity Prediction

Active QSAR Modelling for Evironmental Toxicity Prediction of Chemical Substances

Which Distance For Similarity/Diversity Analysis?

Alerting About Single Alerts: Bridging SAR and QSAR Approaches for Flagging or Avoiding Compounds with Undesired Toxicity Profiles

Chemical Data Visualization and Modeling: Big Data Challenge

Prof. Alexandre VARNEK

UNIVERSITY OF STRASBOURG, Strasbourg, France