CHEMSPIDER AND DRUG DISCOVERY
Colin Batchelor is a Senior Informatics Analyst in the eScience team at the Royal Society of Chemistry in Cambridge, UK where he works on cheminformatics and text-mining of journal articles. He has a DPhil in Physical and Theoretical Chemistry from the University of Oxford.
EXPLORATION OF CHEMICAL SPACE USING MULTIPLE SIMILARITY METHODS
Andreas has a chemistry degree (Stuttgart University) and a PhD in protein crystallography (MPI, Martinsried). After completing a Postdoc at the MPI he worked for the CCDC (Cambridge, UK) as Relibase+ Project Manager, and has been a computational chemist/research IT specialist for almost 20 years (DPI, BioFocus, Biozentrum/SIB (Basel, Switzerland), currently Boehringer-Ingelheim (Vienna)).
THREE DIFFERENT APPROACHES TO TARGET THE T315I MUTATION: ATP-COMPETITIVE, ATP-NON-COMPETITIVE AND 14-3-3 INHIBITORS
Maurizio Botta is Full Professor in Medicinal Chemistry at the University of Siena and Adjunct Professor at Temple University’s college of Science and Technology, Philadelphia (USA). Member of the Editorial Board for ChemMedChem (Wiley), Journal of Medicinal Chemistry, Medicinal Chemistry Letters and Journal of Chemical Information and Modeling (ACS). Author of 400 papers, 7 publications on volumes, 15 patents, and more than 300 proceedings at congresses.
MAKING SAFER DRUGS: PAST LESSONS AND FUTURE POSSIBILITIES
A molecular toxicologist by training and a specialist in Computational Toxicology, Scott joined AstraZeneca in 1997 and has worked in several senior scientific, project and leadership roles, most recently as Chief Scientist, the highest scientific title in the company. Scott has been one of the principal architects of the Modeling and Simulation capability build within AZ which enhanced the company’s capability in all areas of Modeling and Simulation from molecular design to clinical trial design. Scott is currently Global Head of Molecular and Genetic Toxicology for AstraZeneca responsible for all mechanistic safety work and for the introduction of new safety technologies into drug safety studies. Prior to joining AstraZeneca, Scott was at Pfizer Central Research in Groton specializing in reactive metabolite research to support INDs, new drug registration packages and marketed products. Scott received his postdoctoral training in Molecular Toxicology at the Institute for Environmental Medicine at the Karolinska Institute in Stockholm in the area of bioenergetics of compromised mitochondrial function. Prior to that, Scott performed his doctoral dissertation research at the University of Colorado in Boulder in the area of metabolic activation of xenobiotics to chemically reactive species, specifically focusing on the chemical mechanisms of the liver damage observed in acute cocaine poisoning.
H2O FRIEND OR FOE? - REVISITED
Daniel Cappel serves as Senior Applications Scientist for Schrödinger, which he joined in 2010. Prior to joining Schrödinger he received his PhD from the University of Würzburg, where he was working in the group of Prof. Christoph Sotriffer analyzing the influences of water molecules on protein-ligand interactions. Before that Daniel studied chemistry at the universities of Frankfurt and Marburg. His diploma thesis was done in the group of Prof. Gerhard Klebe. During his studies Daniel held scholarships from the German National Academic Foundation and from the foundation of the German Chemical Industry. Daniel has a broad scientific background in the field of computational chemistry with focus on Molecular Dynamics simulations, docking, thermodynamic calculations and pharmacophore modeling. Within Schrödinger Daniel is also involved in internal research projects.
STEERED MOLECULAR DYNAMICS AS A TOOL TO MAP RECEPTOR UNBINDING PATHWAYS. APPLICATION TO THE GLUCOCORTICOID RECEPTOR
Gabriele Costantino is professor of medicinal chemistry at Dipartimento di Farmacia, University of Parma. Author of more than 100 publications, Gabriele is interested in the design and synthesis of potential neuroprotective agents and modulators of metabolic nuclear receptors, and in the application of molecular dynamics techniques to study receptor’s function. Gabriele is vice president of the Division of Medicinal Chemistry of the Italian Chemical Society and member of the executive committee of EFMC.
STEPPING STONES FOR PROTEIN-LIGAND INTERACTION PREDICTION: SMALL FRAGMENTS MAKE BEAUTIFUL MOSAICS
Chris de Graaf performed his PhD research in the Division Molecular Toxicology at VU University Amsterdam on computational ligand binding mode and affinity predictions in cytochrome P450 enzymes (2002-2006, cum laude). He then joined the Structural Chemogenomics group at Université de Strasbourg as post-doctoral fellow and worked in collaboration with AstraZeneca Pharmaceuticals on the development of novel G protein-coupled receptor modeling techniques (2006-2008). In 2009 Dr. De Graaf was appointed assistant professor in the Division Medicinal Chemistry at VU University Amsterdam, to develop in silico modeling methods that complement synthetic medicinal chemistry and molecular pharmacology programs. In 2009 he obtained a Veni grant (NWO) to set up a research line in the computational prediction of protein-ligand interactions.
A NOVEL PLATFORM FOR INTEGRATED DATA-DRIVEN DRUG DISCOVER
OPEN DATA IN PHARMACOINFORMATICS - DO THEY IMPROVE OUR MODELS?
Gerhard Ecker is Professor for Pharmacoinformatics and Head of the Pharmacoinformatics Research Group at the Department of Medicinal Chemistry, University of Vienna. He also coordinates the research focus “Computational Life Sciences” of the Faculty of Life Sciences. Gerhard received his doctorate in natural sciences from the University of Vienna and performed his post-doctoral training at the group of J. Seydel in Borstel (Germany). He has published more than 130 articles mainly related to SAR and QSAR studies on P-glycoprotein (P-gp), edited 3 books and gave more than 100 invited lectures. His research focuses on computational drug design, which not only led to the identification of highly active propafenone-type inhibitors of P-gp, but also paved the way for development of new descriptors and virtual screening approaches for identification of new scaffolds active at P-gp. With the increasing knowledge on the importance of P-gp for ADME, his interest moved towards the prediction of ABC-transporter substrate properties. Recently he extended the studies also on other transporters and antitargets, such as SERT, DAT, NET, and GAT1-4, as well as the hERG potassium channel, the GABA receptor, and TRPV1. Besides this, he coordinates the Open PHACTS project, which aims at creating an Open Pharmacological Space by semantic integration of public databases. Gerhard is member of Editorial Advisory Boards and Editorial Boards of several journals and Editor of Molecular Informatics. He regularly organizes a summer school on drug design in Vienna and coordinates the EUROPIN PhD program in Pharmacoinformatics. 2009 – 2011 he served as President of the European Federation for Medicinal Chemistry.
USING WATER AND SEMI-CONTINUUM SOLVENT TO GUIDE DRUG DESIGN
Ph.D.: Inhibitors of HIV-1 protease.
NATO Post-doctoral Fellow: Mechanism of phenylalanine hydroxylase.
Industry experience
5 years as a medicinal chemist: focus on anti-bacterials & gene regulation.
10 years as an applications scientist: Tripos, 2 years; OpenEye, 8 years (led the applications group for the last 2 years).
IMPACT OF NEW CRYSTAL STRUCTURES ON DRUG DISCOVERY AND LIGAND DESIGN
Gerhard Hessler is head of the group “Computational Structural Drug Design” at Sanofi Aventis Deutschland GmbH in Frankfurt. The research group applies computational methods as well as experimental approaches like biophysical measurement and x-ray crystallography to the identification of novel lead structures and subsequent lead optimization.
Before, Gerhard Hessler was responsible for structural biology for more than a year and for a group in computer-aided drug design for about 4 years. He joined Aventis in 2001 as computational chemist, after working for four years in the computational chemistry group at the Central Research at Bayer AG.
Gerhard Hessler did his Ph.D. at the Technical University of Munich in NMR-based conformational analysis of biologically active peptides and oligonucleotides. During his industrial career, the main focus of his work is the application of ligand- and structure-based design techniques to the development of drugs.He has published more than 30 scientific articles and reviews and contributed to more than 20 patents.
DISCOVERY OF BAY 94-8862: A NONSTEROIDAL ANTAGONIST OF THE MINERALOCORTICOID RECEPTOR FOR THE TREATMENT OF CARDIORENAL DISEASES
Alexander Hillisch is a Director of Medicinal Chemistry and Head of Computational Chemistry at Bayer Schering Pharma AG, Wuppertal, Germany. Since 2003 his team supports drug discovery efforts in cardiology and oncology indication areas with computational chemistry, chemoinformatics, in silico ADMET and structural bioinformatics techniques.
From 1998 to 2003 he headed the research group "Structural Bioinformatics and Drug Design" at EnTec GmbH, Jena, Germany, a subsidiary of Schering AG, Berlin. There he was project manager in preclinical research and involved in the computer aided design and pharmacological characterization of drugs against gynecological diseases and cancer.
He conducted his Ph.D. thesis at the Institute of Molecular Biotechnology (IMB), Jena in the area of biophysics (NMR, FRET) and molecular modeling. Alexander Hillisch received his Ph.D. in Biochemistry with Prof. Peter Schuster in 1998 and his diploma in Pharmacy in 1995 from the University of Vienna, Austria.
He is author of 36 research papers, 35 patent applications and 2 books. Alexander teaches “Molecular pharmacology and Drug Design” at the University of Cologne from which he received a honorary professorship in 2010.
APPROACHING A PROTEIN WITHOUT A FACE: INVESTIGATING THE MOLECULAR BASIS OF GAT-1 INHIBITION
Andreas Jurik is PhD Student in the Pharmacoinformatics Research Group of Prof. Gerhard Ecker, with a research focus on the GABA transporter system. He received his master's degree in pharmacy from the University of Vienna, and is involved in the doctoral programs "EuroPIN" and "Molecular Drug Targets".
RATIONALIZATION AND VISUALIZATION OF NON-BONDED INTERACTIONS
2000-2006: Study of Parmaceutical sciences and approval as Pharmacist
2006-2010: PhD thesis at TU Braunschweig (Protease Drug Discovery and Virtual Screening Techniques)
2010-2013: Application Scientist at Chemical Computing Group, Cologne
May 2013-now: Scientific Services Manager at Chemical Computing Group, Cologne
DRUG METABOLISM
PRODRUGS AND SOFT DRUGS
Hugo Kubinyi is a medicinal chemist with 35 years of industrial experience in Drug Design and Molecular Modelling. He is associate Professor of Pharmaceutical Chemistry at the University of Heidelberg and IUPAC Fellow. 2006 ACS Herman Skolnik Award in Chemoinformatics, 2008 Nauta Award in Pharmacochemistry (EFMC). More than 100 publications and seven books on QSAR, 3D QSAR, Drug Design, Chemogenomics, and Drug Discovery Technologies.
HOW TO TACKLE CHALLENGING TARGETS
Dr. Christian Lemmen obtained his Master in Computer Science from the University of Paderborn. Thereafter, he joined Thomas Lengauer's lab at the GMD in Sankt Augustin. He received his Ph.D. from the University of Bonn for his work on the FlexS system for computational superposition of small molecules, which is commercially distributed worldwide. Beginning 1999, Dr. Lemmen worked as Senior Research Scientist in industry at the DuPont Pharmaceuticals Research Laboratories in San Francisco, which was formerly the biotech company CombiChem Inc.
A STRUCTURAL ANALYSIS OF FUNCTIONAL SELECTIVITY IN SEROTONIN RECEPTORS USING MOLECULAR DYNAMICS SIMULATIONS
PhD student in Biomedicine at Pompeu Fabra University and member of the IMIM-UPF Research Programme on Biomedical Informatics (GRIB). Participant in the European Pharmacoinformatics Initiative (EUROPIN) joint PhD program in Pharmacoinformatics since 2011. Main research focus on modelling and simulation of complex regulatory mechanisms at G protein-coupled receptors.
WHAT YOU EVER WANTED TO KNOW ABOUT CHEMINFORMATICS
Prof. Dr. Matthias Rarey is heading the Research Group for Computational Molecular Design at the Center for Bioinformatics, University of Hamburg. He is co-founder of the cheminformatics company BioSolveIT GmbH. His major research interests are the development of new algorithms for problems occuring in cheminformatics and molecular design.
INTEGRATIVE APPROACHES IN PHARMACEUTICAL R&D
Professor of Biomedical Informatics at the Pompeu Fabra University. Scientific staff of the Hospital del Mar Research Institute (IMIM). Director of the IMIM-UPF Research Programme on Biomedical Informatics (GRIB). Author of more than 100 indexed articles. Coordinator of 8 European projects. Currently academic coordinator of the IMI project on the in silico prediction of drug toxicity (eTOX). President of the European Federation for Medicinal Chemistry from 2003 to 2005. Member of the Scientific Committee of IMI from 2009 to 2013.
MOLECULAR MODELING AND VIRTUAL SCREENING STUDIES ON SIRTUIN-5
Michael Scharfe studied bioinformatics at the University Halle-Wittenberg, Germany. Since 2010, he is a Ph.D. student in the medicinal chemistry group of Wolfgang Sippl in Halle. His work focuses on structure-based virtual screening studies in order to find inhibitors of NAD dependent deacylases (Sirtuins). He participated at the European Pharmacoinformatics Initiative (Europin).
COMPUTATIONAL APPROACHES FOR BASF CROP PROTECTION
Prof. Schleifer studied pharmacy at the Freie Universität Berlin. In 1992 he finished his doctoral thesis with the focus on medicinal chemistry of antithrombotic nitrososydnonimines. Then he joined to the theoretical group of Prof. Höltje to investigate voltage-gated ion channel modulation applying different molecular modelling and bioinformatics techniques. After his “Habilitation” in 1999, he was appointed as associate professor (C2) at the Heinrich-Heine-Universität Düsseldorf. In 2001 he changed from academia to industry and succeeded Prof. Kubinyi as head of the computational chemistry activities at BASF Ludwigshafen. Since that time he is responsible for life sciences modelling, X-ray crystallography of proteins and small molecules, bioinformatics, several bioanalytical labs and the polymorphism activities of BASF. In addition to his work at BASF he is lecturer for Drug Design at the University of Düsseldorf where he was appointed as Professor for Pharmaceutical and Medicinal Chemistry (“apl. Prof.”) in 2008.
METABOLISM AND REACTIVE TOXICITY PREDICTION FOR SAFETY ASSESSMENT OF CHEMICALS
Christof H. Schwab studied Chemistry at the University of Erlangen-Nuremberg in Germany and received his PhD in 2001 on the development and the application of conformational analysis software for small, typically drug-like molecules. Since then, he has been working with Molecular Networks in the areas of structure encoding and representation, 3D structure generation, QSAR/QSPR and their application in life and environmental sciences.
PROTEIN-LIGAND DOCKING AND BINDING FREE ENERGY CALCULATION - HOW USEFUL ARE THEY IN DRUG DISCOVERY PROJECTS?
Wolfgang Sippl is Professor for Medicinal Chemistry at the Martin-Luther-University of Halle-Wittenberg (Germany). He obtained a Ph. D. in 1997 in Pharmaceutical Chemistry at the University of Düsseldorf in the group of Hans-Dieter Höltje and was a post-doctoral fellow at the Université Louis-Pasteur in Strasbourg (France) where he worked with Camille G. Wermuth. Since 2003 he is Full Professor at the University of Halle-Wittenberg and since 2010 he is Director of the Institute of Pharmacy in Halle. His main interests are focussed on computational chemistry and structure-based drug design of epigenetic inhibitors.
APPLICATION OF MM-PB(GB)SA AND QM/MM-GBSA RESCORING APPROACHES FOR PREDICTING BIOLOGICAL ACTIVITIES OF NOVEL PRK1 KINASE INHIBITORS
Inna Slynko is PhD student in Medicinal Chemistry at MLU Halle-Wittenberg since 2010. Her research project concerns design of novel bioactive compounds for inhibition of protein kinase PRK1, which was shown to be involved in prostate cancer. Her main research interests lie in the field of medicinal chemistry, including design of kinase inhibitors, virtual screening, pharmacophore modeling. In 2011 she joined the European Pharmacoinformatics Initiative.
LIGAND-BASED PHARMACOPHORES OF TRPV1 ANTAGONISTS DERIVED FROM OPEN DATA SOURCES
Daria Tsareva is a PhD student in the Pharmacoinformatics group of Professor Gerhard F. Ecker in the University of Vienna. She graduated from Chemistry Department of Lomonosov Moscow State University in 2009. She is involved in doctoral programs “MolTAG” and “EuroPIN”. Current research interests comprise pharmacophore modeling, 2D and 3D QSAR, machine learning, homology modeling.
FAST AND ACCURATE PREDICTION OF SUBSTRATE BINDING AFFINITIES FOR CYTOCHROME P450S
Ruben studied in Amsterdam, at the VU University, specializing during his master in the field of molecular simulations and free energy calculations, under the supervision of Chris Oostenbrink, in the group of Nico Vermeulen. In the framework of his PhD, Ruben is currently trying, in collaboration with Daan Geerke, to develop methods to improve classical force fields by including explicit polarization.
INTERACTION PATTERNS: A CLOSER LOOK AT 3D PHARMACOPHORE PERCEPTION AND VIRTUAL SCREENING
Prof. Gerhard Wolber is professor for Pharmaceutical Chemistry and head of the computational chemistry group at the Institute of Pharmacy at the Freie Universität Berlin. After his studies of pharmacy at the University of Innsbruck and Computer Science at the Technical University of Vienna, he received his PhD in pharmaceutical chemistry at the University of Innsbruck. In 2003 he co-founded the molecular modeling software company Inte:Ligand together with Prof. Hermann Stuppner and Prof. Thierry Langer. In 2008 he changed back to academia as assistant professor and group head of the Computer-Aided drug design group at the University of Innsbruck before changing to the Freie Universitaet Berlin in 2010. His research focuses on computational drug design and the development of drug development and virtual screening tools. Gerhard Wolber is the initial author of the pharmacophore design and screening tool LigandScout, which is still actively developed.
HOW TO DEAL WITH OPEN ACCESS BIOASSAY DATA?
Barbara Zdrazil earned her PhD in Medicinal Chemistry from the University of Vienna in 2006 and spent her postdoc in the research group of Hans-Dieter Höltje.
Since 2008, Barbara is working in the Pharmacoinformatics Research Group (head: Gerhard F. Ecker) in Vienna. Her research interests include e.g. ABC transporters, transporter assays and ontologies.
The University of Vienna was founded by Duke Rudolph IV in 1365. It is the oldest university in the German-speaking world and one of the largest in Central Europe.
Currently, about 92,500 students are enrolled at the University of Vienna. With 9,500 employees, 6,700 of who are academics, the University of Vienna is the largest teaching and research institution in Austria.