Speakers 2015

Maciej Baginski

ELABORATION OF PHARMACOPHORE STRUCTURE OF NEW TARGETS BY MOLECULAR DYNAMICS SIMULATION - CASE STUDY

Maciej Baginski. Maciej Baginski is Associated Professor at the Faculty of Chemistry, Gdansk University of Technology (GUT), Poland. He is a head of Molecular Chemotherapy Group at the Department of Pharmaceutical Technology and Biochemistry. He received his Ph.D. in chemistry from GUT in 1995. He received his D.Sc. in 2007 in biophysics from Polish Academy of Science, Warsaw. He held postgraduate training in theoretical chemistry at Warsaw University, Poland in 1989 and in medicinal chemistry at Camerino University, Italy in years 1991/1993. He hold his postdoctoral training as a Fulbright fellow at University of California in San Diego, USA in 1995/1996 (group of Prof. A.J. McCammon). Prof. Baginski received the International Europe Award for the studies on amphotericin B membrane channels from the Rottendorf Foundation, Germany in 2003. His scientific collaborations covered groups from USA, France and Italy. His research is mainly focused on molecular mechanism of action of antifungal polyene macrolide antibiotics. Additionally, his new interests cover studies of DNA-ligand interactions, especially with DNA telomeric sequences and telomere associated proteins as well as protein membrane systems. In his scientific activity he uses different computational chemistry and state-of the art molecular modelling methods including thermodynamics to study drug-target interactions.

Maurizio Botta

ALLOSTERIC INHIBITORS DRUG DESIGN: SUCCESSFUL EXAMPLES IN THE FIELD OF HIV AND CANCER

Maurizio Botta is Full Professor in Medicinal Chemistry at the University of Siena and Adjunct Professor at Temple Universities college of Science and Technology, Philadelphia (USA). Member of the Editorial Board for ChemMedChem, Journal of Medicinal Chemistry, Journal of Chemical Information and Modeling and Associate Editor for Medicinal Chemistry Letters (ACS). Author of about 460 papers, 9 publications on volumes, 27 patents, and more than 300 proceedings at congresses.

Scott Boyer

COMPUTATIONAL METHODS TO MANAGE UNCERTAINTY IN DRUG RISK ASSESSMENT

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 companyies 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.

Gabriele Costantino

COUPLING ENHANCED SAMPLING SIMULATIONS WITH EXPERIMENTAL TECHNIQUES. THEORY AND CASE STUDIES

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 receptors function. Gabriele is vice president of the Division of Medicinal Chemistry of the Italian Chemical Society and member of the executive committee of EFMC.

Gerhard F. Ecker

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. From 2009 to 2011 he served as President of the European Federation for Medicinal Chemistry.

Gianni De Fabritiis

HTMD: AN ENVIRONMENT FOR COMPUTER AIDED DRUG DISCOVERY, FOUCS ON SIMULATIONS

Dr. Gianni De Fabritiis has a degree in applied mathematics from University of Bologna, a PhD in computational chemistry from University of London and a postdoctoral period at University College London. He also worked for the CINECA supercomputing in Italy, a business intelligence startup for the pharmaceutical industry. He is co-founder and scientific adviser of Acellera Ltd. His current research interests are broadly in computing in biology and biomedicine. Examples are high-throughput molecular dynamics (HTMD), ACEMD, GPU computing and distributed computing (GPUGRID.net), in-silico binding assays, protein folding.

Matthias Frech

BIOPHYSICS IN DRUG DISCOVERY: A GAME CHANGER FOR THE EARLY RESEARCH PIPELINE?

Since 2008 I am heading the department for Molecular Interaction and Biophysics (MIB) at Merck-Serono. The group is responsible for molecular interaction studies and protein crystallographic. Fragment based lead discovery approaches, thermodynamic signatures, interaction kinetics and protein structures are our current data packages which support medicinal chemistry.1998-2008: responsible for a protein chemistry group working with different biophysical methods, protein purification and analysis for structural studies and high throughput screening campaigns. 1995-1998: working with Brian Hemmings on protein kinases Friedrich Miescher Institute in Basel. 1992-1994: EMBO fellow, work on nucleotide exchange factors and adaptor proteins in the p21ras signalling with Marc Chabre and Pierre Chardin at the CNRS Institute IPMC in Sophia Antipolis / France. 1988-1992: doctoral thesis with Alfred Wittinghofer in the department of Biophysics at the Max Plank Institute in Heidelberg focusing on p21ras and p21ras like proteins. Studies at the Universities of Wuerzburg and Heidelberg.

Melanie Grandits

PROTEIN-LIGAND KINETICS AND INTERACTIONS BY MEANS OF MOLECULAR DYNAMICS SIMULATIONS

Melanie Grandits is working as a post-doctoral fellow in the Pharmacoinformatics group (Prof. Ecker) at the University of Vienna. She studied biotechnology at the University of Natural Resources and Life Sciences and did her doctoral research study under the supervision of Prof. Oostenbrink in the field of molecular modeling and simulations. Her focus was the study of protein-ligand interactions of various proteins amongst others the Auxin Binding protein 1 and Phospholipase A2 using molecular dynamics simulations. Her research now is focused on the ABC-transporter P-glycoprotein to determine its interaction pattern and selectivity profile towards various ligands.

Gerhard Hessler

QSAR APPLICATIONS IN MODERN DRUG DISCOVERY

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.

Alexander Hillisch

BEST OF BOTH WORLDS: COMBINING PHARMA DATA AND STATE OF THE ART MODELING TECHNOLOGY TO IMPROVE IN SILICO PKA PREDICTION

Alexander Hillisch is a Director of Medicinal Chemistry and Head of Computational Chemistry at Bayer Pharma AG, Wuppertal, Germany. Since 2003 his team supports drug discovery in cardiology, oncology and opthalmology 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 38 research papers, 48 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.

Dusanka Janezic

LIGAND-PROTEIN BINDING AND LIGAND-BASED VIRTUAL SCREENING USING MAXIMUM CLIQUE ALGORITHM

Dusanka Janezic is a Full Professor at the Faculty of Mathematics, Natural Sciences and Information Technologies at the University of Primorska (Slovenia). Before that she was the head of the Laboratory of Molecular Modeling at the National Institute of Chemistry (Slovenia). She is member of the editorial board of the Journal of Cheminformatics and of Advances in Chemoinformatics and Computational Methods. She previously was an editor for over 14 years of the Journal of Chemical Information and Modeling, an American Chemical Society Publication. She obtained a Bachelor and Master in Mathematics in 1976 and 1982 respectively and her PhD in Chemistry in 1986 at the University of Ljubljana. In 1988-1989 she worked in the USA as a visiting researcher at the National Institute of Standards and Technology (NIST). As a Senior Fulbright Scholar she conducted research in the USA at the National Institutes of Health (NIH) in 1990-1991 and in 1994-95. In 1999, she worked for three months at the Technical University of Munich, Germany as a DAAD fellow. In 1999, Dusanka Janezic received the State Award Ambassador in Science of the Republic of Slovenia awarded for her research achievements, which contributed to increasing international recognition of the Republic of Slovenia. In 2013 she was awarded the prestigious Zois Award for outstanding achievements in mathematics in natural sciences. Since 2013 she is appointed by the government of Republic of Slovenia as council member of the National Agency of Qualitative Evaluation of Higher Education in Slovenia. Dusanka Janezic has taught mathematical and computational chemistry for many years at the Universities of Ljubljana and Primorska in Slovenia. She has published over 90 papers in peer-reviewed journals and published the book Graph Theoretical Matrices in Chemistry in 2007 and the second edition in 2015 with CRC Press. Her research interests include protein dynamics, structure in molecular liquids, biomolecular simulations, protein binding sites and protein-protein binding. She is expert in all modern computer systems and programs used to solve these problems and is eager to bring these methods to bear on problems in drug discovery.

Johannes Kirchmair

PREDICTING DRUG METABOLISM

Johannes Kirchmair is Professor of Applied Bioinformatics (W1) at the University of Hamburg. After receiving his Ph.D. in Cheminformatics/Medicinal Chemistry in 2007 he started his career as an Application Scientist at Inte:Ligand GmbH (Vienna) and a University Assistant at his Alma Mater. He joined BASF SE Ludwigshafen in 2010 and later worked as a Research Associate at the University of Cambridge (2010-2013) and ETH Zurich (2013-2014).

Robert Konrat

A DIRECT APPROACH TO PROTEIN-LIGAND SYSTEMS COMBINING CHEMINFORMATICS, SPECIFIC ISOTOPE-LABELLING AND NMR SPECTROSCOPY

Robert Konrat is Full Professor for Structural Biology at the University of Vienna, Austria. He studied Chemistry in Graz, Austria, and graduated in 1989 under the guidance of Prof. H. Sterk. After postdoctoral research with G. Bodenhausen, Universite de Lausanne, Switzerland, he joined the faculty of the University of Innsbruck, Austria. He did further postdoctoral research with L.E. Kay, University of Toronto, Canada. He held visiting professorships at the Universities of Graz, Ecole Normale Superieur, Paris, France, University of Barcelona, Spain and the University of California, San Diego, USA. He is a recipient of the Novartis Price for Chemistry (2000) and served as consultant to both biotech and pharmaceutical industries. His major research interests lie in the field of intrinsically disordered proteins (IDPs), in particular developing novel chemistry-inspired conceptual frameworks to theoretically describe protein features based on primary sequence information, as well as NMR-supported structural biology and drug design.

Markus Kossner

ORGANIZING 3D PROJECT DATA FOR STRUCTURE-BASED DRUG DESIGN IN MOE

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

Hugo Kubinyi

DRUG METABOLISM AND PRODRUGS

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.

Thierry Langer

PHARMACOPHORES - THE CURRENT AND THE FUTURE

Thierry Langer is full professor and head of the department of Pharmaceutical Chemistry at University of Vienna, Austria. Before that, he was CEO of Prestwick Chemical, France. He is author of more than 170 original papers and has long term expertise in computational medicinal chemistry. In 2003, with colleagues he founded the software development and consulting company Inte:Ligand GmbH. which he led until 2008. He is also the coordinator of the Austrian academic drug discovery initiative wings4innovation www.w4i.org.

Christian Lemmen

PREDICTING BINDING AFFINITY DOES NOT WORK - OR DOES IT?

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.

Antonio Macchiarulo

INSIGHTS INTO THE POLYPHARMACOLOGY OF PARP INHIBITORS

Antonio Macchiarulo received his doctorate in Chemistry and Technology of Drugs in 2004, from the University of Perugia. He was then awarded with a Marie Curie postdoctoral fellowship at the European Bioinformatics Institute in Cambridge (UK). Antonio Macchiarulo is actually appointed as Associate Professor in Medicinal Chemistry at the Department of Pharmaceutical Sciences of the University of Perugia. He is author of more than 100 papers and one patent application, with a large part of his production dealing with the design of biologically active compounds targeting nuclear receptors, GPCRs, enzymes as well as protein–protein interactions. In 2010 he has co-founded TESpharma, a biotech company focused in the development of novel therapeutic approaches for metabolic diseases and oncology. He is actually member of the Scientific Committee of the European School of Medicinal Chemistry (ESMEC, users2.unimi.it/ESMEC). In collaboration with Ursula Grohmann at the Department of Experimental Medicine of the University of Perugia, Antonio Macchiarulo has recently received an advanced ERC grant from the European Research Council for a project aimed at developing innovative drugs for autoimmune and cancer diseases (ERC-2013-AdG 338954-DIDO).

Jelena Melesina

HUNTING PARASITE-KILLING HISTONE DEACETYLASE INHIBITORS BY COMPUTER-BASED METHODS

Jelena Melesina is working on her PhD under supervision of Prof. Wolfgang Sippl at the Martin Luther University of Halle-Wittenberg (Germany). Before coming to Halle for doctoral study she received a diploma in Pharmacy at the North Ossetian Medicinal Academy in Russia. She is involved in two international projects: A-ParaDDisE dedicated to anti-parasitic drug discovery in epigenetics and Europin program for PhD students in Pharmacoinformatics. Her research is focused on computer-aided design of selective small-molecule inhibitors of metalloenzymes.

Floriane Montanari

LIGAND- AND STRUCTURE-BASED METHODS TO PREDICT AND UNDERSTAND BCRP INHIBITION

Floriane Montanari is a third-year PhD student in the Pharmacoinformatics group of the University of Vienna, under the supervision of Prof. Ecker.She studied biology and bioinformatics engineering in Sophia Antipolis (France), then moved for one year and a half as a research associate at IRB Barcelona (Molecular Modeling and Bioinformatics group). Since 2012, her research focuses on liver canalicular ABC-transporters and their inhibition. She uses modeling methods such as machine learning, homology modeling and protein-ligand docking.

Chris Oostenbrink

APPLICATIONS OF FREE ENERGY CALCULATIONS FROM MOLECULAR DYNAMICS SIMULATIONS

Chris Oostenbrink is professor at the University of Natural Resources and Life Sciences in Vienna ad heads the Institute of Molecular Modeling and Simulation. He has published more than 100 peer-reviewed papers involving computational approaches to describe complex biomolecular systems. He was brought to BOKU on a Vienna Science Chair by the Vienna Science and Technology Fund (WWTF) in 2009 and also holds a Starting Grant of the European Research Council (ERC). His main research interests are the structure and function of complex biomolecular systems, through molecular simulations and the accurate description of molecular interactions.

Christin Rakers

PHARMACOPHORIC DESCRIPTORS FROM MOLECULAR DYNAMICS SIMULATIONS FOR PREDECTING SULFOTRANSFERASE ACTIVITY

Christin Rakers is a PhD student in the research group of Prof. Dr. Gerhard Wolber at the Institute of Pharmacy at the Freie Universitaet Berlin. She joined the European Pharmacoinformatics Initiative (Europin) in 2012. Her research is focused on computational chemistry and the development of in silico prediction models for enzymatic activity.

Laura Scalvini

MOLECULAR MODELLING STUDY OF THE CONFORMATIONAL PLASTICITY OF HUMAN MONOGLYCERIDE LIPASE

Student of the PhD course “Design and synthesis of biologically active compounds” at University of Parma since 2013

Enrolled in the EUROPIN project since 2012

Visiting PhD student at University College London, Prof. Gervasios research group (September 2015-December2015)

Main interests: Computer-aided design of modulators of the endocannabinoid system.

Klaus-Juergen Schleifer

TOXICOLOGICAL PREDICTIONS: THE ROLE OF PUBLIC, COMMERCIAL AND IN-HOUSE DATA

Prof. Schleifer studied pharmacy at the Freie Universitaet 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. Hoeltje 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-Universitaet Duesseldorf. 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 Duesseldorf where he was appointed as Professor for Pharmaceutical and Medicinal Chemistry (apl. Prof.) in 2008.

Robert Schulz

COVALENTLY BINDING FRAGMENTS: REACTION-DRIVEN DESIGN OF VIRAL PROTEASE INHIBITORS

Robert Schulz studied pharmacy at the Freie Universitaet Berlin, where he joined the computational drug design group of Prof. Gerhard Wolber for his PhD. His research is focused on fragments, covalent inhibitors and de novo design for the development of novel antiviral agents. He joined the EUROPIN program in 2013.

Doris Schuetz

ANALYSIS OF MOLECULAR FEATURES INFLUENCING HSP90 BINDING KINETICS

Doris Schuetz is a third year PhD student in the group of Prof. Ecker at the University of Vienna. She was studying pharmacy at the University of Vienna (AUT) and University of Leicester (UK) from 1999 until 2006. 2003 until 2004 she was working in the R&D lab of Boron Molecular in Melbourne (AUS). There she was mainly working on Suzuki coupling reactions on a small scale for her diploma project in pharmaceutical synthesis. After finishing her studies she went for approval as pharmacist to a public pharmacy in Lower Austria and continued working in different pharmacies. In 2013 she returned to University of Vienna to do her PhD in the Pharmacoinformatics group of Prof. Ecker. She is currently working in the IMI project K4DD (kinetics for drug discovery) in close cooperation with industry and different universities. One of her main targets is the Heat Shock Protein 90. In her approaches to explain how molecular features of small molecules contribute to binding kinetics, she is mainly using QSKR (quantitative structure kinetics relationship) and structure based methods based on Xrays.

Wolfgang Sippl

STRUCTURE-BASED DESIGN OF SELECTIVE HISTONE DEACETYLASE INHIBITORS - CHALLENGES AND OPPERTUNITIES

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 Duesseldorf in the group of Hans-Dieter Hoeltje 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.

Gunther Stahl

SAMPLING MOLECULAR ALLIGNMENT SPACE: HOW MUCH IS ENOUGH?

Gunther Stahl received his license as pharmacist in 1996 after his study at the University of Bonn. He continued his education as Ph.D. student under Prof. Hoeltje at the University of Duesseldorf where he received his doctorate degree in 2001 focusing on Homology Modeling and Molecular Dynamics. He then joined Tripos GmbH as Application Scientist to work with industrial and academic customers to help them apply the different computational chemistry tools available. After different roles at Tripos (Application Scientist at the US East Coast and later again from Germany as manager of the PacRim distributors) he joined OpenEye in 2012 to work with all their European customers.

Gerhard Wolber

EXPLORING PROTEIN-LIGAND BINDING USING THREE-DIMENSIONAL PHARMACOPHORE PATTERNS

Prof. Gerhard Wolber is professor for Pharmaceutical Chemistry and head of the computational chemistry group at the Institute of Pharmacy at the Freie Universitaet 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.