19th EuroQSAR

Inaugural Lecture: Myths and Fallacies about Exploring Chemical Space: SAR is the Medicinal Chemist’s Retrospective Tool in Ligand Design

Christopher A. LIPINSKI

MELIOR DISCOVERY, Waterford, United States
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Christopher A. LIPINSKI

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Dr. Christopher Lipinski achieved the highest scientific position at Pfizer after a 32 year career in early drug discovery research. He is a Scientific Advisor to Melior Discovery a drug repurposing startup. An American Chemical Society, American Association of Pharmaceutical Sciences and Society for Laboratory Automation Screening member he is the author of the “rule of five” the most highly cited publication in Medicinal Chemistry. He is a member of the ACS “Medicinal Chemistry Hall of Fame” and the winner of the ACS’ E. B. Hershberg award in Medicinal Chemistry and the Society of Biomolecular Sciences Achievement award. He has an honorary doctor of laws degree from the University of Dundee and is an adjunct professor in Biochemistry at the University of Massachusetts Amherst and has over 265 publications and invited presentations and 18 issued US patents.

Pharmacophore Modeling in Early Drug Discovery

Karl-Heinz BARINGHAUS

SANOFI, Frankfurt, Germany
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Karl-Heinz BARINGHAUS

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Karl-Heinz Baringhaus is currently Head of Structure, Design & Informatics at Sanofi-Aventis. This comprises Computational Biology & Bioinformatics, Computer-aided Drug Design, Scientific Computing & Data Management as well as Structural Biology. His research field encompasses modern computational techniques in lead finding and lead optimization. Karl-Heinz otained his Ph.D. in synthetic organic chemistry from the University of Muenster, Germany. After a postdoctoral fellowship at Stanford University he joined Hoechst AG where he was working six years in Medicinal Chemistry. Then he moved into Molecular Modeling and in 2000 he became Head of Computational Chemistry at Aventis Pharma. From 2005 to 2010 he was Director of Drug Design at Sanofi-Aventis Pharma Deutschland GmbH.

Closing Lecture - Is it Just Me or Did the Haystack Grow? Molecular Design in a Time of Data Abundance.

Niklas BLOMBERG

ASTRAZENECA, Cambridgeshire, United Kingdom
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Niklas BLOMBERG

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Niklas Blomberg studied biochemistry at the university of Göteborg and did his PhD in biomolecular NMR at EMBL, Heidelberg in the group of Michael Nilges. He joined AstraZeneca in 1999 as computational chemist, in 2005 appointed team-leader for target-class and fragment based design and in 2006 became associate director for the global computational chemistry and cheminformatics group. In 2011 he moved to AstraZeneca’s Respiratory&Inflammation research area to lead the computational chemistry / computational biology team. His research interest includes knowledge-driven approaches to target selection and early lead-generation. He is deputy industry chair for the Open PHACTS project.

Open Innovation Applied to Agrochemical Discovery

Mark FORSTER

SYNGENTA, Bracknell, United Kingdom
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Mark FORSTER

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Mark Forster is a senior information domain specialist for Syngenta R&D Information Systems (RDIS) in the UK. He holds B.Sc and Ph.D degrees in chemistry from the University of London. Mark's early research was in the field of macromolecular NMR, with a highlight being the first determination of the solution state structure of heparin with co-worker Barbara Mulloy. Further research work focussed on molecular dynamics simulation, protein/ligand docking and computational chemistry. Mark's industrial experience includes 5 years in commercial software (Accelrys) in the US, and 10 years in research computing at Syngenta, where he has developed the policies and principles for release of open source software. In 2011 Mark organised a Wellcome Trust funded 'retreat' on open source for molecular infomatics. With Lee Harland he is co-editor of a forthcoming book on the applications of open source in life science research.

How Valid are Popular Assumptions Applied in Computational Drug Design

Gerhard KLEBE

PHILIPPS-UNIVERSITY MARBURG, Marburg, Germany
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Gerhard KLEBE

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Gerhard Klebe is full professor for pharmaceutical chemistry at the University of Marburg, Germany. His research is directed towards the understanding of protein-ligand interactions using chemical synthesis, microcalorimetry, molecular biology, crystallography, bioinformatics and software development. Software tools such as CoMSIA, AFMoC, DrugScore, Relibase/Cavbase or MOBILE have been developed in the group. He studied chemistry in Frankfurt/M, obtained his PhD in physical chemistry and spent postdoctoral stays in France and Switzerland. In BASF he was responsible for molecular modeling and crystallography. In 2005 he refused an offer from ETH Zürich, for a chair in Pharmaceutical Chemistry, published more than 280 scientific papers, serves on the editorial board of several journals, was member of the Board of Governors of the CCDC and is on the advisory board of the Leibniz-Institute FMP in Berlin. In 2011 he received an ERC Advanced Grant to support the research of his group. He organizes in two years frequency an International Workshop on New Approaches in Drug Discovery and Design. Further details: www.agklebe.de

Mining in Corporate Databases: What Can We Learn from our Historical Data

Jan M. KRIEGL

BOEHRINGER-INGELHEIM, Biberach, Germany
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Jan M. KRIEGL

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Jan M. Kriegl is currently heading the Computational Chemistry group at Boehringer Ingelheim Pharma’s (BI) research site in Biberach (Germany). He studied Physics at the University of Ulm, where he prepared his diploma thesis in 1999. During his doctorate in Prof. Uli Nienhaus’ group at the University of Ulm he investigated electron transfer reactions in bacterial photosynthetic reaction centers and ligand binding to heme proteins. In 2003 he joined BI as a Postdoc, with an initial focus on in-silico modeling of ADMET parameters such as hERG inhibition or drug metabolism. His research interests include data mining and QSAR modeling, in particular the application of modern machine learning techniques.

QSAR: Past Achievements, Present Problems and Future Directions

David LIVINGSTONE

CHEMQUEST, Isle of Wight, United Kingdom
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David LIVINGSTONE

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http://chemquestuk.com/

Whilst working at Wellcome research I was involved in biological testing in human blood measuring the effect of compounds on the heamoglobin-oxygen dissocation curve and their distribution in blood components. I went on to set up a laboratory measuring physicochemical properties such as logP, protein binding and pKa and my group began to apply and develop pattern recognition techniques. At SmithKline Beecham I was responsible for a computational chemistry group on one site and was a company wide consultant in QSAR. In 1995 I set up the ChemQuest consultancy and became a visiting professor at the Centre for Molecular Design at the university of Portsmouth. I have been on the editorial board of 3 journals and have published 2 textbooks, 15 book chapters and more than 80 papers. Current research includes the application of QSAR methods to toxicological endpoints for REACH.

New trends and Perspectives in QSAR Modelling

Fluorine Local Environment: From Screening to Drug Design

Anna VULPETTI

NOVARTIS, Basel, Switzerland
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Anna VULPETTI

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Anna Vulpetti received her PhD in Chemistry in 1994 from the University of Milan, Italy. In 1995 she joined Pharmacia & Upjohn as a computational chemist. During this period her research efforts focused on the development of new kinase inhibitors, kinase targeted-library design, and on the evaluation and development of docking and scoring algorithms. In 2006 she joint the CADD group at Novartis in Basel, where, in addition to project support, she covers various aspects of fragment-based drug design: fragment library design, screening and follow-up of identified hits. Anna is (co )author of 50 publications in computational and medicinal chemistry and of more than 15 patents.

Hansch Awardee - "My Struggle with Binding Data"

Renxiao WANG

SHANGHAI INSTITUTE OF ORGANIC CHEMISTRY, Shanghai, China
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Renxiao WANG

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http://www.sioc-ccbg.ac.cn/

Prof. Renxiao Wang received both B.S. (1994) and Ph.D. (1999) in physical chemistry from Peking University. He did his postdoctoral training at the University of California Los Angeles and Georgetown University (1999-2001). He then worked for University of Michigan Medical School as a research investigator (2001-2005). In 2005, he joined the faculty of Shanghai Institute of Organic Chemistry as a “One-Hundred Talents” professor. Prof. Wang’s research interests focus on understanding how small organic molecules regulate their biological targets through molecular modeling approaches. In 2012, he received the Corwin Hansch Award from the Cheminformatics & QSAR Society for his outstanding contributions to this field.

Why the Knowledge Required for Ligand Design of Transmembrane Protein Targets Goes Well Beyond the Binding Site

Harel WEINSTEIN

CORNELL UNIVERSITY, New York, United States
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Harel WEINSTEIN

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Harel Weinstein is the Maxwell Upson Professor of Physiology and Biophysics and Chairman of the Department of Physiology and Biophysics, and the Director of the Institute for Computational Biomedicine at Weill Cornell Medical College of Cornell University in New York City. As a Tri-Institutional Professor, he holds professorial appointments at Rockefeller University, Sloan-Kettering Institute and Cornell University. His lab is devoted to studies in molecular and computational biophysics that address complex systems in cell physiology and molecular pharmacology. The primary focus is on cell signaling processes studied with computational methods of biophysics anchored in quantum and statistical physics, chemical physics, and bioinformatics. The aim is to discover and quantify the structure and dynamics of macromolecular assemblies and membranes, and the effects of various drugs and ligands on these systems as they perform their functions in cells and organs. The biomedical end points for these particular studies are neurotransmission in health and disease, drug abuse mechanisms and cancer.

The Impact of QSAR on Medicinal Chemistry

Hugo KUBINYI

UNIVERSITY OF HEIDELBERG, Weisenheim am Sand, Germany
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Hugo KUBINYI

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http://www.kubinyi.de

Prof. Dr. Hugo Kubinyi, retired from BASF SE, Ludwigshafen, Germany, is a medicinal chemist with 35 years of industrial experience in Knoll AG (now Abbott) and BASF SE. Since 1987, until his retirement, he was responsible for the Molecular Modelling, Protein Crystallography and Drug Design group of BASF, since early 1998 also for Combinatorial Chemistry in the Life Sciences. He is Associate Professor of Pharma¬ceutical Chemistry of the University of Heidelberg, former Chair of The Cheminformatics and QSAR Society, and IUPAC Fellow. In 2006 he received the ACS Herman Skolnik Award in Chemoinformatics and in 2008 the Nauta Award in Pharmacochemistry. From his scientific work resulted more than 100 publications and seven books on QSAR, Drug Design, Chemogenomics, and Drug Discovery Technologies.

Activity cliffs, Information Theory, and QSAR

Gerald M. MAGGIORA

UNIVERSITY OF ARIZONA, Tucson, United States
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Gerald M. MAGGIORA

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Maggiora has more than 20 years experience in academia, with a comparable amount of experience in the pharmaceutical industry. As a university professor he taught and carried out research in physical and medicinal chemistry, and chemical informatics. During his time in industry, he was Director of Computer-Aided Drug Discovery and a Scientific Fellow. In his position as a Director, he was part of the drug-discovery management team and was intimately involved with all aspects of drug research. Today, although formally retired, he continues his scientific work in chemical informatics and modeling as well as consulting on general issues of drug discovery research.

QSAR without Borders

Data Matters. The Discovery of New Knowledge

Wendy WARR

WENDY WARR & ASSOCIATES, Cheshire, United Kingdom
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Wendy WARR

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Dr. Warr has Master’s and Doctor’s degrees in chemistry from the University of Oxford, England. She is a Chartered Chemist, a Fellow of the Royal Society of Chemistry and a Fellow of the Chartered Institute of Library and Information Professionals. She has over 40 years’ experience in information systems and research computing including nearly 20 years in the pharmaceutical industry. She is active in the Chemical Information Division of the American Chemical Society (ACS) and serves on several international scientific committees, including the scientific advisory board of the German Chemical Society’s Conference on Cheminformatics. She has been an Editor of the ACS Journal of Chemical Information and Modeling (formerly Journal of Chemical Information and Computer Sciences) since 1989. She is also a columnist for the Journal of Computer-Aided Molecular Design. She is General Secretary of the International Council for Scientific and Technical Information (ICSTI) where she represents the International Union of Pure and Applied Chemistry (IUPAC). Wendy Warr & Associates offer consultancy services in the fields of cheminformatics, computational chemistry and electronic publishing. Clients include pharmaceutical companies, pharmaceutical industry partners, software companies, publishers, and scientific database producers

OC02 - Receptor-Ligand Pharmacophores: A Novel Structure-Based Screening Weapon for Ligand Profiling and Discovery of Protein-Protein Interface Inhibitors

OC06 - Discovery of Ligands for ADP-Ribosyltransferases via Docking-Based Virtual Screening

OC20 - The Power of Matched Pairs in Drug Design

Jonas BOSTRÖM

ASTRAZENECA, Mölndal, Sweden

OC07 - MD Simulations and Conformational Sampling of Monomeric and Dimeric GPCRS

OC08 - Community Structure-Activity Resource (CSAR) Benchmark Exercise 2011: Docking And Relative Ranking of a Blinded Congeneric Series of Compounds

OC19 - Diverse Valid 3D-QSAR Models of Off-target Risks from Template CoMFA

OC11 - Efficient in Silico Scaffold Hopping for Lead Finding Considering Robust Chemical Reactions and Available Reagents

OC24 - Open Access Web-Services for Predicting Biological Activity

OC10 - Recore ROX U.

Marcus GASTREICH

BIOSOLVEIT, St. Augustin, Germany

OC15 - In Defense of Cross-Validation

OC28 - Open Drug Discovery Intelligence: Open Phacts and SciBite

OC12 - The Fast and the Precious: Reaction Driven de Novo Design in the Chemical Space of Synthetically Accessible Compounds

OC14 - Positive False Discovery Rate: A New Deal" for Shape Searching?"

OC05 - Consistent Handling of Flexible Interaction Sites for Efficient Structure-Based Virtual Screening

OC03 - Desigining Better Compounds Faster: the Tale of Discovering a Novel Class of CENP-E Inhibitors Using Structure-Guided Pharmacophore Methods in Combination With a New Visualization Tool

OC13 - Designing MHC-I Stabilizing Peptides by Multi-Model Cascaded Machine-Learning

OC18 - An Integrated Computational Strategy to Probe Ligand Promiscuity in the Human Cytochrome 3A4

OC25 - Using Public Data for Statistical Scoring Functions

OC21 - A Chemogenomic Analysis of Ionization Constants

OC17 - Towards in Silico Structure-Based Admet Prediction: Mechanistic Insights from Probing Small Molecule Binding to Metabolising Enzymes

OC23 - The Lilly Open Innovation Drug Discovery Program

OC27 - Utopia Documents

OC16 - Structure-Based Design of Covalent Inhibitors: Reality or Wishful Thinking

OC26 - In Silico Prediction of the Target Space Relevant to Malaria

OC22 - Open Innovation at Openeye: A Decade of Practice

OC09 - Generative Topographic Maps: Universal Tool for Data Visualization, Datasets Comparison and Structure-Activity Modeling

Alexandre VARNEK

UNIVERSITY OF STRASBOURG, Strasbourg, France

OC04 - Discovery of Novel Small Molecule Inhibitors of BRD4 Using a Structure-Based Virtual Screening Approach

OC01 - Improving 3D pharmacophore Perception and Virtual Screening by Increased Geometric Accuracy