Opening Presentation
PL01 - Calculating Ligand-Protein Unbinding Rates
Prof. Michele PARRINELLO
ETH ZURICH
Lugano, Switzerland
Lugano, Switzerland
Michele Parrinello is currently Professor at ETH Zurich, and the Università della Svizzera italiana Lugano, Switzerland. He is known for his many technical innovations in the field of atomistic simulations and for a wealth of interdisciplinary applications ranging from materials science to chemistry and biology. For his work he has been awarded the 2011 Prix Benoist and many others prizes and honorary degrees. He is a member of numerous academies and learned societies, including the National Academy of Science, the British Royal Society and the Italian Accademia Nazionale dei Lincei. He is the author of more than 600 papers and his work is highly cited.
Plenary Lectures
PL02 - Informatics Methods for Understanding Drug Binding and Action
Prof. Russ B. ALTMAN
STANFORD UNIVERSITY
Stanford, United States
Stanford, United States
Russ Biagio Altman is a professor of bioengineering, genetics, & medicine (and of computer science, by courtesy) and past chairman of the Bioengineering Department at Stanford University. His primary research interests are in the application of computing and informatics technologies to problems relevant to medicine. He is particularly interested in methods for understanding drug action at molecular, cellular, organism and population levels. His lab studies how human genetic variation impacts drug response (e.g. http://www.pharmgkb.org/). Other work focuses on the analysis of biological molecules to understand the action, interaction and adverse events of drugs (http://features.stanford.edu/). Dr. Altman holds an A.B. from Harvard College, and M.D. from Stanford Medical School, and a Ph.D. in Medical Information Sciences from Stanford. He received the U.S. Presidential Early Career Award for Scientists and Engineers and a National Science Foundation CAREER Award. He is a fellow of the American College of Physicians (ACP), the American College of Medical Informatics (ACMI), the American Institute of Medical and Biological Engineering (AIMBE), and the American Association for the Advancement of Science (AAAS). He is a member of the Institute of Medicine of the National Academies. He is a past-President, founding board member, and a Fellow of the International Society for Computational Biology (ISCB), and a past-President of the American Society for Clinical Pharmacology & Therapeutics (ASCPT). He has chaired the Science Board advising the FDA Commissioner, and currently serves on the NIH Director’s Advisory Committee. He is an organizer of the annual Pacific Symposium on Biocomputing (http://psb.stanford.edu/), and a founder of Personalis, Inc. Dr. Altman is board certified in Internal Medicine and in Clinical Informatics. He received the Stanford Medical School graduate teaching award in 2000, and mentorship award in 2014.
PL12 - After 40 years of Structure-based Design, What Are We Missing?
Dr Jeffrey BLANEY
GENENTECH
SO. San Francisco, CA, United States
SO. San Francisco, CA, United States
Jeff Blaney is the Director of Computational Chemistry & Cheminformatics at Genentech. Prior to Genentech, Dr. Blaney held leadership positions at SGX Pharmaceuticals, Metaphorics, DuPont Pharmaceuticals, and Chiron… just to name a few. Dr. Blaney obtained his Ph.D. in Pharmaceutical Chemistry from the University of California, San Francisco. Dr Blaney has many years of experience in industrial drug discovery research, focusing on structure-based design, high-throughput docking, combinatorial library design, and chemical informatics.
PL07 - Prediction of Toxic Endpoints: Fact or Fantasy?
Prof. Gabriele CRUCIANI
UNIVERSITY OF PERUGIA
Perugia, Italy
Perugia, Italy
Gabriele Cruciani is full professor at the University of Perugia were he’s leading a team with ten researchers. Prof. Cruciani is the scientific director of Molecular Discovery company based in London, and is the scientific director of the human Cytochrome Consortium Initiative (a consortium of seven pharmaceutical companies collaborating to address metabolism issues in predictive human metabolism). Cruciani is also a member of the technical scientific advisory board of several pharmaceutical companies.
He was visiting professor in the Laboratory of Molecular Biophysics at the Oxford University and in Lausanne University. The scientific activity of Prof. Cruciani is documented by more than 150 papers. In 2001 he got the Corvin Hansch Award from the Molecular Modeling Society, in 2005 he got the Research Award from Società Chimica Italiana, in 2009 he was the recipient of the Novartis Research Award and finally in 2014 he was the recipient of the gold medal Angelo Mangini award from organic chemistry division of the Italian Chemical Society.
PL03 - QSAR and Environmental Toxicology - From Chemical Structure to Environmental Hazard: Exploiting QSAR for Screening, Prioritization and Safer Alternative's Design
Prof. Paola GRAMATICA
INSUBRIA UNIVERSITY
Varese, Italy
Varese, Italy
Paola Gramatica is full professor of Environmental Chemistry at Department of Theoretical and Applied Sciences (DiSTA) in Insubria University (Varese), leader of the QSAR Research Unit in Environmental Chemistry and Ecotoxicology. She is an organic environmental chemist working on QSAR applied to compounds of environmental concern. Different classes of organic compounds (POPs, PBTs, PAHs, Pesticides, Endocrine Disruptors, Flame Retardants, Personal Care Products, Pharmaceuticals, etc.) have been studied modeling various physico-chemical properties or biological activities, such as toxicity, biodegradability, persistence, mutagenicity, endocrine disruptor and PBT properties, etc. She has developed the software QSARINS for QSAR OLS model development and validation.
PG is author of more than 150 scientific papers on referred international journals, with more than 6500 citations according to ISI Web of Science/8000 according to Google Scholar, some book chapters and about 250 meeting presentations. She was a selected member of the OECD Task Force of QSAR Experts for the definition of the famous “OECD principles for QSAR validation for regulation applicability”.
PG is member of the Editorial Board of Molecular Informatics, Sustainable Chemicals and Pharmaceuticals and The Open Applied Informatics Journal. Among other EU-Projects, she has been leader of a Workpackage on QSAR modeling in the recent EU-FP7 Project CADASTER for REACH.
PL06 - Computer-Aided Drug Discovery Approaches Applied to Hit-Generation
Dr Johanna JANSEN
NOVARTIS
Emeryville, United States
Emeryville, United States
Johanna (Hanneke) Jansen is the Group Leader for the Computer-Aided Drug Discovery (CADD) group at the Emeryville site of the Novartis Institutes for BioMedical Research and an American Chemical Society Fellow. She earned her Ph.D. in computational medicinal chemistry in 1995 from the department of Pharmacy, University of Groningen (Netherlands) and completed a postdoctoral term at the BioMedical Center of Uppsala University (Sweden). Her first job in industry was as a founding member of Astra’s High Throughput Screening laboratory in Lund (Sweden). In 1997, Hanneke moved to California to work for Chiron Corporation in Emeryville (USA), which was taken over by Novartis in 2006. Her group at Novartis supports drug discovery for the global organization by developing and applying CADD approaches to projects at all stages of the preclinical portfolio. Hanneke has led multidisciplinary technology and drug discovery projects and continues to contribute CADD technology and drug discovery experience to pipeline projects in addition to her leadership responsibilities in the organization. She develops creative computational chemistry & data-mining methods that can be integrated into state-of-the-art workflows, bringing together computation and experiment. Hanneke is also the founder of the Teach-Discover-Treat initiative, which is an initiative to provide high quality computational chemistry tutorials that impact education and drug discovery for neglected diseases.
PL10 - Computationally Guided Discovery of Potent Enzyme Inhibitors
Prof. William L. JORGENSEN
YALE UNIVERSITY
New Haven, United States
New Haven, United States
Bill Jorgensen is the Sterling Professor of Chemistry at Yale University and Editor of the Journal of Chemical Theory and Computation (JCTC). He has combined quantum, statistical, and molecular mechanics to model chemistry in solution including organic and enzymatic reactions and protein-ligand binding. His OPLS force fields and TIPnP water models are widely used. Bill’s research group is also actively engaged in de novo drug design and synthesis, particularly for anti-infective, anti-cancer, and anti-inflammatory agents. Free-energy perturbation calculations are at the heart of the group’s abilities for efficient lead optimization. Among honors, Bill has been elected to membership in the International Academy of Quantum Molecular Science, American Academy of Arts & Sciences, and US National Academy of Sciences. Bill is also the recipient of the 2015 Tetrahedron Prize for Creativity in Organic Chemistry.
PL11 - Looking Beyond Affinity: What Thermodynamics and Binding Kinetics Can Tell us About Drug Molecules
Prof. Gerhard KLEBE
PHILIPPS-UNIVERSITY MARBURG
Marburg, Germany
Marburg, Germany
Focus of his research is directed towards the understanding of protein-ligand interactions, including chemical synthesis, microcalorimetry, molecular biology, crystallography, bioinformatics and software development. Internationally recognized software tools such as CoMSIA, AFMoC, DrugScore, Relibase/Cavbase or MOBILE have been developed in his laboratory. Several drug discovery projects concentrate on the discovery of leads for disease targets relevant for the third world. To obtain better insight into affinity and selectivity determining features fundamental research is performed on serine proteases (trypsin/thrombin), aldose/aldehyde reductase and several aspartyl proteases. He studied chemistry at the University of Frankfurt/M, Germany, and obtained his doctorate in physical chemistry. After postdoctoral positions in crystallography (Grenoble, CNRS and ILL, France, and Univ. of Berne, Switzerland) he was responsible for molecular modeling and crystallography at BASF-AG in Ludwigshafen, Germany. In 2011 the research of his group was awarded an ERC Advanced Grant by the European Research Council on the “Chemogenomic profiling of drug-protein binding by shape, enthalpy/entropy and interaction kinetics”. From his group more than 320 scientific papers and about 500 PDB entries emerged and he serves on the editorial board of several journals and was member of the Board of Governors of the Cambridge Crystallographic Data Centre. He organizes in two years frequency an International Workshop on New Approaches in Drug Discovery and Design and has drafted a text book on drug design.
http://pc1664.pharmazie.uni-marburg.de/wirkstoffdesign
http://link.springer.com/book/10.1007/978-3-642-17907-5/page/1
http://pc1664.pharmazie.uni-marburg.de/wirkstoffdesign
http://link.springer.com/book/10.1007/978-3-642-17907-5/page/1
PL05 - Biomolecular Simulations to Assay Enzyme Activity, Ligand Binding and Drug Resistance
Prof. Adrian J MULHOLLAND
UNIVERSITY OF BRISTOL
Bristol, United Kingdom
Bristol, United Kingdom
Adrian Mulholland is Professor of Chemistry, University of Bristol, where he is head of Physical and Theoretical Chemistry. His research focuses on the investigation of enzyme catalytic mechanisms, protein-ligand binding and biomolecular structure and function more generally, by computational modelling and simulation. A central theme in his research is the development and application of combined quantum mechanics/molecular mechanics (QM/MM) techniques, in particular for the investigation of enzyme-catalysed reaction mechanisms, in the growing field of computational enzymology. He has a strong interest in the application of high performance computing, particularly for biomolecular simulations. He is Chair of CCP-BioSim, the UK Collaborative Computational Project for Biomolecular Simulation (ccpbiosim.ac.uk), and the UK High End Computing Consortium for Biomolecular Simulation (hecbiosim.ac.uk). He received his BSc in Chemistry from the University of Bristol in 1990. After a short period at ICI Pharmaceuticals, he obtained his DPhil from Oxford University in 1995. He was a Wellcome Trust Postdoctoral Fellow with Martin Karplus at Harvard before returning to take up a position at Bristol.
PL04 - Exploring Protein Dynamics for Ligand Design
Prof. Rebecca WADE
HEIDELBERG UNIVERSITY AND HITS
Heidelberg, Germany
Heidelberg, Germany
Rebecca Wade is scientific director at Heidelberg Institute for Theoretical Studies (HITS) where she leads the Molecular and Cellular Modeling group. She also holds a professorship in “Computational Structural Biology” at the Center for Molecular Biology (ZMBH), Heidelberg University, Germany.
Rebecca Wade studied at Oxford University and received her doctorate in molecular biophysics in 1988. She was a group leader at the European Molecular Biology Laboratory (EMBL) in Heidelberg before moving to HITS in 2001. Her research is focused on the development and application of computer-aided methods to model and simulate biomolecular interactions. She is an author of over 200 scientific publications.
She is the recipient of the 2004 Hansch Award of the QSAR and Modelling Society. URL: www.h-its.org/mcm.
Rebecca Wade studied at Oxford University and received her doctorate in molecular biophysics in 1988. She was a group leader at the European Molecular Biology Laboratory (EMBL) in Heidelberg before moving to HITS in 2001. Her research is focused on the development and application of computer-aided methods to model and simulate biomolecular interactions. She is an author of over 200 scientific publications.
She is the recipient of the 2004 Hansch Award of the QSAR and Modelling Society. URL: www.h-its.org/mcm.
Keynote Lectures
KL05 - Finding Drug Targets in 3D
Prof. Ruben ABAGYAN
UNIVERSITY OF CALIFORNIA
La Jolla, United States
La Jolla, United States
Dr. Ruben Abagyan is a Professor in the Skaggs School of Pharmacy at the University of California, San Diego, which he joined in 2009. He received his Master’s degree in molecular physics from the Moscow Institute of Physics and Technology and his Ph.D. in molecular modeling and biophysics from the Moscow State University. At the European Molecular Biology Laboratory in Heidelberg he developed internal coordinate mechanics and docking approach (ICM) for modeling and docking with Maxim Totrov. He built computational biology and chemistry facilities at the Skirball Institute in New York, Novartis Institute in La Jolla, Scripps Research Institute and San Diego Supercomputer Center, founded Molsoft Company, and served on boards of several companies. Currently Dr. Abagyan serves on international review panels for Institutes in Switzerland, UK and Hong Kong. He received two CapCure awards, and Princess Diana Award and medal in Sydney, Australia. R.A. authored and co-authored over 250 research papers and book chapters. His research interests include computational structural biology, new methods for docking and structure prediction, homology modeling and cheminformatics, with a particular focus on modeling and docking screens. A new approach based on the docking to the Pocketome derived models enables target identification, polypharmacology and adverse effect prediction will be presented. The target classes of interest include G-protein coupled receptors, kinases and nuclear receptors.
KL09 - How Confident are you in your Predictions? Applications of Conformal Prediction and Teaching Schedules in Drug Discovery
Dr Ernst AHLBERG
ASTRAZENECA
Gothenburg, Sweden
Gothenburg, Sweden
Dr. Ernst Ahlberg obtained his PhD at the University of Gothenburg. He joined the computational toxicology group at AstraZeneca in 2005. During his 10 years at the company he has performed research in cheminformatics, machine learning and Inverse QSAR. He has been involved in two FP7 EU projects; Aritmo and EU-ADR, where he has developed and implemented methods for evidence integration. He continuously works with machine learning modeling & analysis of clinical and preclinical data. Dr. Ahlberg is currently involved in several external collaborations.
Expertise: machine learning, scientific programming, systems development, cheminformatics, QSAR and decision support.
KL01 - Multi-Scale Structure-Based Drug Discovery
Prof. Rommie AMARO
UNIVERSITY OF CALIFORNIA
San Diego, United States
San Diego, United States
Rommie E. Amaro is an Associate Professor of Chemistry and Biochemistry at the University of California, San Diego. She received her B.S. (Chemical Engineering, 1999) and Ph.D. (Chemistry, 2005) from the University of Illinois at Urbana-Champaign. She was a NIH postdoctoral fellow with Andy McCammon (UCSD). Rommie is the recipient of an NIH New Innovator Award, the Presidential Early Career Award for Scientists and Engineers, the ACS COMP OpenEye Outstanding Junior Faculty Award, and the ACS Kavli Foundation Emerging Leader in Chemistry National Lecturer (Spring 2016). She is the director of the NIH P41 National Biomedical Computation Resource and a co-Director of the NIH U01 Drug Design Data Resource. Her research is broadly concerned with the development and application of state-of-the-art computational methods to address outstanding questions in drug discovery and molecular biophysics.
KL06 - In Silico ADME-PK in Modern Industrial Drug Discovery
Dr Fabio BROCCATELLI
GENENTECH INC.
San Francisco, United States
San Francisco, United States
Fabio Brocatelli, Scientist, Genentech, Inc.
Dr. Fabio Broccatelli received his PhD in Computational Chemistry from University of Perugia. His doctoral work was a collaboration between UPG (Cruciani’s lab) and UCSF (Benet’s lab) focusing on drug transporters, metabolizing enzymes and their interplay with biopharmaceutical properties. Prior to joining Genentech as a DMPK Scientist, he was a Postdoctoral Fellow at the Institute of Cancer Research London, where he worked as computational chemist in drug discovery projects. Dr. Broccatelli was awarded with the 2013 AAPS Manuscript Award, authored 13 amongst book chapters and articles in peer-reviewed scientific journals; he serves as a reviewer for over 10 scientific journals.
KL03 - Mechanistic and Inhibition Studies of the ARP2/3 Complex Using Computational Techniques
Dr Zoe COURNIA
BIOMEDICAL RESEARCH FOUNDATION ACADEMY OF ATHENS
Athens, Greece
Athens, Greece
Dr. Zoe Cournia graduated from the Chemistry Department of the University of Athens in 2001 and then pursued doctoral studies with Professor Jeremy Smith in the University of Heidelberg, Germany in the field of computational biophysics, receiving her Ph.D. degree in 2006. She then performed post-doctoral studies in computer-aided drug design with Professor Bill Jorgensen in the Department of Chemistry, Yale University, and she also became a Lecturer in Yale College in 2009. Since 2009 she is an Assistant Professor at the Biomedical Research Foundation of the Academy of Athens working on drug discovery and drug delivery design. She has earned the AACR Fellowship for Cancer Research in Angiogenesis, the “Women of Innovation Award” from the Connecticut Technology Council, USA and the Outstanding Junior Faculty Award in Computational Chemistry from the American Chemical Society. She blogs frequently in her “Life is Chemistry” blog, which aims to promote public awareness and understanding of chemistry in everyday life.
KL08 - Predicting Protein-ligand Binding and Ligand Residence Time Using Smoothed Molecular Dynamics
Dr Pierre DUCROT
INSTITUT DE RECHERCHES SERVIER
Croissy-sur-Seine, France
Croissy-sur-Seine, France
Dr. Pierre Ducrot has obtained a master degree in Biochemistry and Organic Chemistry from the University of Paris XI-Orsay, France. Hence, he obtained a PhD in Organic Chemistry at the Institute of Natural Product Chemistry with Dr. C. Thal under the direction of Pr. P. Potier (ICSN, CNRS) of Gif-sur-Yvette, France, where he started molecular modeling as well. He then joined Florida State University in Pr. R.A. Holton laboratory as post-doctoral fellow in Molecular Modeling, focusing on 3D-QSAR and pharmacophore modeling of anti-cancer compounds. He then joined the Curie Institute (Orsay, France) in Dr. D. Grierson and Pr. C. Monneret laboratory as post-doctoral fellow, focusing on 3D-QSAR and molecular docking of anti-cancer compounds, supporting several medicinal chemistry programs. Hence, he started his pharmaceutical career at Parke-Davis/Pfizer (Fresnes, France) as molecular modeler, then joined Sanofi-Aventis (Vitry-sur-Seine, France) as drug-designer. During these periods, he developed strong skills in molecular modeling and computational chemistry for medicinal chemistry project support. For over five Years, he is Head of Molecular Modeling and Cheminformatics at Institut de Recherches Servier (Croissy-sur-Seine). He introduced molecular dynamic simulations in his group with the help of several post-doctoral researchers leading to routinely use MD in understanding compound binding and predicting ligand affinity and eventually kinetic prediction.
KL02 - A Method for Incorporating Proprietary SAR Information to Improve (Q)SAR Models without Disclosing Underlying Compounds
Dr Catrin HASSELGREN
LEADSCOPE
Columbus, United States
Columbus, United States
Catrin Hasselgren has a background in the pharmaceutical industry, having spent 12 years at AstraZeneca working in computational toxicology with her last position being Associate Director of Computational ADME and Safety. After a short stop at the University of New Mexico followed by founding her own consultancy company, she is now Senior Principal Scientist at Leadscope.
KL07 - Polypharmacology at Work – Examples from Pharmaceutical Industry
Dr Gerhard HESSLER
SANOFI-AVENTIS DEUTSCHLAND
Frankfurt am Main, Germany
Frankfurt am Main, Germany
Dr. Gerhard Hessler is leader of the group Computational and Structural Design since early 2012. The group is doing computer-aided drug design and structural biology. Before, he was heading a group in computer-aided drug design since 2008. He joined Aventis in 2001 as a computational chemist, after working for four years in the computational chemistry group of the Central Research at Bayer AG.
Dr. Gerhard Hessler did his Ph.D. at 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 for drug discovery.
KL04 - The Bitter Taste of Molecules: Characterization, Prediction and Connection to Genetic Variants of Human Taste Receptors
Prof. Masha NIV
THE HEBREW UNIVERSITY
Rehovot, Israel
Rehovot, Israel
Masha Niv is an Associate Professor at The Robert H Smith Faculty of Agriculture, Food and Environment, The Hebrew University, Israel. She received her B.S. (Chemistry, 1994) and Ph.D. (Theoretical Chemistry, direct PHD program, 2001) from the Hebrew University. She was a postdoctoral fellow with Harel Weinstein (Weill Medical College of Cornell). Masha is a recipient of Krill prize for Excellence in Science from the Wolf Foundation, a member of The Fritz Haber Center for Molecular Dynamics and Head of BSc and MSc Study programs in Biochemistry and Food Science at the Hebrew University. Niv lab is interested in molecular recognition and cell signaling, with main focus on i) rational design of peptidic cell signaling modulators and ii) taste recognition – studying chemical space of tastants, structure-taste relations and interaction with receptors, using a combination of computational approaches with sensory studies of human subjects. Information on bitter compounds is available via the lab's BitterDB database.
Oral Communications
OC12 - New Insight into the Catalytic and Inhibition Mechanism of the Human Acyl Protein Thioesterase
Dr Martina AUDAGNOTTO
EPF LAUSANNE
Lausanne, Switzerland
Lausanne, Switzerland
Martina Audagnotto is a PhD student at the Laboratory for Biomolecular Modeling at École
Poytechnique Fédérale de Lausanne under the supervision of Prof. Dal Peraro. She got her
Master Degree in Computational Chemistry at the University of Turin in the Theoretical
Chemistry Department where she studied the adsorption of glycine on titanium dioxide
layer at quantum-mechanics level. Her research is currently focusing on the interplay
between proteins and the interactions with their respective biological membrane,
combining molecular dynamics simulations and experimental techniques. During her PhD
she presented her work at the American Chemical Society meeting and at the Biophysical
Society Meeting where she won the “Education Travel Award” and the “Student Research
Achievement Award Poster Competition”.
OC13 - Structure-Based Design of Riboswitch Ligands
Prof. Ruth BRENK
UNIVERSITY OF BERGEN
Bergen, Norway
Bergen, Norway
*EDUCATION
1999-2003 PhD: Disputation date: Jan. 2003
Institute for Pharmacy, Philipps Universität Marburg, Germany
Supervisor: Prof. Dr. Gerhard Klebe
Mark: Summa cum laude (the thesis was awarded the price of the Institute of Pharmacy at the Philipps Universität Marburg for an excellent thesis)
1994-1998 Pharmacy Degree
Institute of Pharmacy, Johannes-Gutenberg Universität Mainz, Germany
*CURRENT AND PREVIOUS POSITIONS
2015- Professor for Biochemistry
Department of Biomedicine, University of Bergen, Norway
2012-2015 Junior professor
Institute of Pharmacy, Johannes-Gutenberg Universität Mainz, Germany
2005-2012 College of Life Sciences, Division of Biological Chemistry and Drug Discovery, University of Dundee, UK
2003-2005 Postdoc
University of California, San Francisco (UCSF), USA
Supervisor: Prof. Dr. Brian Shoichet
1999-2003 Research assistant
Institute for Pharmacy, Philipps Universität Marburg, Germany
Supervisor: Prof. Dr. Gerhard Klebe
FELLOWSHIPS AND AWARDS
2013 Young investigator award of the German Pharmaceutical Society (DPhG)
1999-2003 PhD: Disputation date: Jan. 2003
Institute for Pharmacy, Philipps Universität Marburg, Germany
Supervisor: Prof. Dr. Gerhard Klebe
Mark: Summa cum laude (the thesis was awarded the price of the Institute of Pharmacy at the Philipps Universität Marburg for an excellent thesis)
1994-1998 Pharmacy Degree
Institute of Pharmacy, Johannes-Gutenberg Universität Mainz, Germany
*CURRENT AND PREVIOUS POSITIONS
2015- Professor for Biochemistry
Department of Biomedicine, University of Bergen, Norway
2012-2015 Junior professor
Institute of Pharmacy, Johannes-Gutenberg Universität Mainz, Germany
2005-2012 College of Life Sciences, Division of Biological Chemistry and Drug Discovery, University of Dundee, UK
2003-2005 Postdoc
University of California, San Francisco (UCSF), USA
Supervisor: Prof. Dr. Brian Shoichet
1999-2003 Research assistant
Institute for Pharmacy, Philipps Universität Marburg, Germany
Supervisor: Prof. Dr. Gerhard Klebe
FELLOWSHIPS AND AWARDS
2013 Young investigator award of the German Pharmaceutical Society (DPhG)
OC08 - Rigorous Free Energy Calculations Applied to Protein Homology Models
Dr Daniel CAPPEL
SCHRÖDINGER
Mannheim, Germany
Mannheim, Germany
Daniel Cappel studied chemistry at the universities of Frankfurt and Marburg in Germany. He then obtained his PhD from the University of Würzburg (Germany). Since 2010 he has been working at Schrödinger where he is currently Senior Applications Scientist.
OC03 - A Cheminformatics Story Behind 141,000,000$ Molecule
Prof. Artem CHERKASOV
UNIVERSITY OF BC, VANCOUVER PROSTATE CENTRE
Vancouver, Canada
Vancouver, Canada
Dr. Artem Cherkasov, PhD, DSc
Associate Professor at the Faculty of Medicine, University of British Columbia.
Research interests include computer-aided drug design, structure-activity modeling, drug reprofiling, new therapies and development of novel cheminformatics and bioinformatics tools.
Dr. Cherkasov authored more than 200 articles and conference proceedings, more than 60 patents, 6 book chapters.
During his tenure at the UBC, Dr. Cherkasov has been a principal applicant or co-applicant on a number of successful grants totalling over 43M dollars, and founded several spinoff biotech companies.
Dr. Cherkasov holds a number of current research grants from NSERC, CIHR, Genome BC, Prostate Cancer Canada, Prostate Cancer Canada BC, US Department of Defense, CCSRI and Prostate Cancer USA.
In December of 2015, the Androgen Receptor inhibitor developed by Dr. Cherkasov was licensed by Hoffman-LaRoche company for 142M dollars - a record amount for Canadian academic institutions..
OC23 - Fusion Inhibitors of Tick-Borne Flaviviruses: Identification and Mode of Action Study
Ms Evgenia DUEVA
LOMONOSOV MOSCOW STATE UNIVERSITY
Moscow, Russia
Moscow, Russia
Evgenia Dueva received her Master degree in medicinal chemistry in 2012 at Lomonosov Moscow State University, where she currently works on her PhD research. Her studies are mainly focused on the application of methods of virtual screening and molecular dynamics in the design of antivirals. As a member of Institute of Poliomyelitis and Viral Encephalitides Evgenia performs experimental testing of promising compounds against tick-borne flaviviruses.
OC25 - Computational Chemistry Input to the Development of Highly Potent Prevention of Activation (POA) MK2 Inhibitors
Dr Emma EVERTSSON
ASTRAZENECA
Mölndal, Sweden
Mölndal, Sweden
Dr Emma Evertsson obtained her PhD in Theoretical Chemistry at Lund University in 2001. She joined the computational chemistry group at AstraZeneca Gothenburg the following year. At AstraZeneca she has worked as a computational chemist in numerous drug projects first in the cardiovascular disease area and since the last five years in respiratory, inflammatory and autoimmune disease area.
OC17 - QSAR Models for Prediction Of Drug-Induced Liver Injury in Human Using Decision Forest Algorithm And a Large Set of FDA-Approved Drugs
Dr Huixiao HONG
US FDA
Jefferson, United States
Jefferson, United States
Huixiao Hong received his Ph.D. of computational chemistry from Nanjing University in China in 1990 and did post-doctoral research at Maxwell Institute of Leeds University in England in 1990-1992. He is a Senior Scientist at the National Center for Toxicological Research (NCTR), US Food and Drug Administration (FDA), Arkansas, USA, working on the scientific bases for regulatory application and development of computational chemistry tools and genomics biomarkers at the FDA. Before he joined the FDA, he was the Manager of Bioinformatics Division at Z-Tech, an ICFI company. He held a Research Scientist position at Sumitomo Chemical Company in Japan. He was a Visiting Scientist at National Cancer Institute (NCI) at National Institutes of Health (NIH). He was also an Associated Professor and the Director of Laboratory of Computational Chemistry at Nanjing University in China. He has published more than 160 scientific papers and served as an Editor-in-Chief, an Executive Editor or a member of Editorial Board of 14 peer-reviewed journals and as a reviewer for more than 50 peer-reviewed journals in the area of toxicology, computational chemistry, pharmacogenomics, proteomics, bioinformatics, and chemoinformatics.
OC14 - Mappability of Drug-Like Space: Towards a Polypharmacologically Competent Map of Drug-Relevant Compounds
Dr Dragos HORVATH
CNRS
Strasbourg, France
Strasbourg, France
Dragos Horvath Ph.D. is a CNRS research director at the Laboratoire de Chemoinformatique, UMR 7140, University of Strasbourg. He is both a developer of chemoinformatics and modeling methodology (machine learning, chemical information management, 3D modeling using massively parallel distributed computational strategies, etc) and a user of chemoinformatics in drug design, at the interface with medicinal chemistry (virtual screening, property prediction). Prior to academic tenureship, Dr. Horvath was active in pharmaceutical industry (global head of modeling at Cerep, 1997-2003, Paris-Seattle), in charge of developing innovative proprietary chemoinformatics tools and models and to herewith support drug discovery. He got his Ph.D. in Organic Chemistry in 1996 (joint European partnership between USTL, the University of Lille and the Free University of Brussels), after graduating as a Chemical Engineer (University of Cluj, Romania).
OC26 - Combining Accelerated Molecular Dynamics and Makov State Models to Disclose Hidden Protein States: Towards the Development of Selective Cyclophilin Inhibitors
Dr Jordi JUÁREZ-JIMÉNEZ
UNIVERSITY OF EDINBURGH
Edinburgh, United Kingdom
Edinburgh, United Kingdom
I am a Marie Sklodowska-Curie Fellow with Julien Michel at the School of Chemistry of the University of Edinburgh, United Kingdom. I received my B.S, (Pharmacy, 2009) M Sc and PhD from the University of Barcelona (Biomedicine, 2014) and during 2015 I was a postdoctoral fellow with Adrian Roitberg (University of Florida). I am interested in molecular recognition with main focus on rational drug design, specially for the selective inhibition of the Cyclophilins family.
OC19 - Prediction Of Cytochrome P450 Mediated Metabolism Using Molecular Dynamics
Ms Mira KUUSISTO
UNIVERSITY OF JYVÄSKYLÄ
University of Jyväskylä, Finland
University of Jyväskylä, Finland
Mira Kuusisto is a fresh PhD student at the Computational Bioscience Laboratory at the University of Jyväskylä, Finland, where she also received her Master's degree in Cell and Molecular Biology in 2016. During her Master's, she engaged in computational studies of cytochrome P450 enzymes and is now continuing with the topic in her PhD. Her interests in medicinal biochemistry and information technology are the key catalysts for her work.
OC18 - Pharmacophores: From a Static Concept to a Dynamic One
Prof. Thierry LANGER
UNIVERSITY OF VIENNA
Vienna, Austria
Vienna, Austria
Prof. Langer holds an M.S. degree in Pharmacy and a Ph.D. in Medicinal Chemistry from the
University of Vienna, Austria. He began his career at Leopold-Franzens-University of
Innsbruck in 1992 after completing a post doctoral fellowship at the Université Louis Pasteur,
Strasbourg, France with Prof. C.-G. Wermuth. Since that time, he has established the
Computer Aided Molecular Design Group, was appointed Associate Professor of
Pharmaceutical Chemistry in 1997, and served as Head of the Institute of Pharmaceutical
Chemistry and of the Pharmaceutical Chemistry Department at University of Innsbruck,
Austria, in 1998 and 1999.
His research interests range from medicinal chemistry, including theoretical pharmaceutical
chemistry, drug design, and pharmacophore modeling as well as QSAR and 3D-QSAR
molecular modeling techniques. His expertise and scientific work, which by 2016 has
culminated in more than 170 original articles, book chapters, and invited reviews (h-index 49,
more than 6700 citations) together with more than 250 lectures and poster presentations at
scientific meetings, already in 2003 led to the founding of the spin-off company Inte:Ligand
GmbH, a software development and consulting organization, in which he also was CEO from
2003 to 2008.
In 2008, Prof. Langer was appointed CEO of Prestwick Chemical, a world renown contract
research organization specialized in medicinal chemistry services located in Strasbourg-
Illkirch, France. Under his leadership, several drug discovery programs in different fields of
applications were successfully progressed into pre-clinical and clinical development.
With October 2013, Prof. Langer has been nominated Full Professor for Medicinal Chemistry
at University of Vienna, Austria, where he is heading the Department of Pharmaceutical
Chemistry at the Faculty of Life Sciences.
OC27 - Modified Glycopeptides Targeting the Class II MHC DR4 Protein Associated with Rheumatoid Arthritis – Investigation of the Effect on T-Cell Response with MD Simulations
Ms Cecilia LINDGREN
UMEÅ UNIVERSITY
Umea, Sweden
Umea, Sweden
Cecilia Lindgren was born in 1988 in Östersund, Sweden. In 2007 she moved to Umeå to study Chemistry. She obtained her bachelor of science in chemistry in 2010, and her master of science in medicinal chemistry in 2012, both at Umeå University. Currently she is a Ph.D. student under Prof. Anna Linusson at Umeå University, Department of Chemistry. Her main focus is medicinal chemistry, involving both molecular modelling and organic synthesis. Her Ph.D. studies include two projects with research that contribute to the development of a vaccine against rheumatoid arthritis and development of nerve agent antidotes.
OC04 - How Much Does a Molecule Cost? Molecular Statistics Explains the Big Data Problem In QSPR
OC22 - Prediction of Drug Efficiency: Our Experience in CNS Drug Design and Discovery
Dr Alfonso POZZAN
APTUIT
Verona, Italy
Verona, Italy
Alfonso Pozzan obtained a Ph.D in Computational Medicinal Chemistry from the University of Padova. Postdoctoral work at Biosym (SanDiego) studying the interaction between DNA/RNA and small molecule drugs. In 1995 he joined the computational chemistry group of Glaxo R&D (Verona) which then became GSK. During this period he supported various medicinal chemistry programs and lead few transnational projects in the area of chemical library/screening collection design, and high throughput virtual screening. In 2010 Dr. Alfonso Pozzan joined the Aptuit Research Centre (Verona) as Principal Research Investigator expanding the scope of application of computational chemistry on a broader range of projects. He has authored or co-authored 30+ papers and is inventor on 12 patents.
OC07 - Finding a Way Toward Binding: A MD Biasing Potential Leading to the Protein-Ligand Complex
OC09 - Antagonist Binding of Human Adenosine Receptor in Nearly Physiological Conditions
OC11 - Optimization Algorithms for Chemoinformatics and Material-Informatics
Prof. Hanoch SENDEROWITZ
BAR-ILAN UNIVERSITY
Ramat Gan, Israel
Ramat Gan, Israel
Hanoch Senderowitz completed his Ph.D. studies in computational organic chemistry with Professor Benzion Fuchs at Tel Aviv University in 1993 doing computational work on steric and stereoelectronic effects.
Between 1993 and 1997, he was a Post Doctorate Fulbright Fellow with Professor Clark Still in the MacroModel development team at Columbia University developing enhanced sampling methods and QM-based carbohydrate force fields.
In 1997, Dr. Senderowitz returned to Israel and joined the pharmaceutical industry first at Peptor Ltd. and latter at EPIX Pharmaceutical.
Since 2009 Dr. Senderowitz is an associate professor at the Department of Chemistry at Bar-Ilan University where he currently heads the laboratory of molecular modeling, computer aided drug design and chemo-informatics. His research focuses on modeling the structure and mode of action of pharmaceutically relevant bio-targets and their ligands, predicting the pharmacological profile of drug candidates and developing new chemo-informatics methods and applying them to problems in drug design and material informatics.
Between 1993 and 1997, he was a Post Doctorate Fulbright Fellow with Professor Clark Still in the MacroModel development team at Columbia University developing enhanced sampling methods and QM-based carbohydrate force fields.
In 1997, Dr. Senderowitz returned to Israel and joined the pharmaceutical industry first at Peptor Ltd. and latter at EPIX Pharmaceutical.
Since 2009 Dr. Senderowitz is an associate professor at the Department of Chemistry at Bar-Ilan University where he currently heads the laboratory of molecular modeling, computer aided drug design and chemo-informatics. His research focuses on modeling the structure and mode of action of pharmaceutically relevant bio-targets and their ligands, predicting the pharmacological profile of drug candidates and developing new chemo-informatics methods and applying them to problems in drug design and material informatics.
OC10 - Integrating Molecular Dynamics and Molecular Interaction Fields: A Way to Enhance Structure-Based Virtual Screening
Dr Francesca SPYRAKIS
UNIVERSITY OF TURIN
Torino, Italy
Torino, Italy
Francesca Spyrakis received her PhD in Biochemistry and Molecular Biology in 2007 at the University of Parma, where she is currently working as post-doctoral researcher. Her studies are mainly focused on the development and application of methods for the identification of protein ligands and, in particular, on the integration of protein dynamics and virtual screening.
Her scientific activity is attested by more than 60 publications.
OC15 - Novel Gridless Program SOL-P for Flexible Ligand Docking with Moveable Protein Atoms
OC05 - How To Increase the Concordance of the Experimental Data for QSAR Modeling: Case Study for HIV-1 Reverse Transcriptase Inhibitors
Dr Olga TARASOVA
IBMC
Moscow, Russia
Moscow, Russia
Olga A. Tarasova, 30 years old. Graduated from Russian State Medical University in 2008, got PhD in Bioinformatics in 2012 at the Institute of Biomedical Chemistry in Moscow, Russia. During PhD studies, she developed and validated fragment-based approach to a computer generation of the new chemical compounds with required biological activity profile. As a result, new thiazole derivatives with the potential anti-inflammatory activity were designed and their activity has been confirmed experimentally. She also took a part in several international projects for the search of prospective antineoplastic and anti-HIV agents using SAR/SPR models, molecular modeling (docking, pharmacophore analysis) and fragment-based drug design. Current study is a part of RFBR ongoing research project directed to the design of the new compounds with the potential activity against the variety of HIV resistant strains, taking into account the details of the biological assays used for the experimental testing.
OC20 - Mixtures, Metabolites, Ionic Liquids: A New Measure to Evaluate Similarity Between Complex Chemical Systems
OC02 - Chemical Reactions Mining: Big Data Challenge
Prof. Alexandre VARNEK
UNIVERSITY OF STRASBOURG
Strasbourg, France
Strasbourg, France
OC21 - Navigating Genetic and Structural Landscapes of Human Protein Kinome in a System-Based Network Modeling of Kinases Binding and Drug Resistance: Leveraging Inhibitor-Induced Dimerization Mechanisms in Design of Targeted Anticancer Agents
Prof. Gennady VERKHIVKER
CHAPMAN UNIVERSITY AND UNIVERSITY OF CALIFORNIA SAN DIEGO
Orange, United States
Orange, United States
Dr. Verkhivker is currently Professor of Computational Biosciences and Translational Medicine at Chapman University and an Adjunct Professor of Pharmacology at the Department of Pharmacology, UC San Diego. He received his PhD in Physical Chemistry from Moscow University and completed a postdoctoral fellowship in computational biophysics from University of Illinois at Chicago in 1992. Dr. Verkhivker was one of the founding scientists at Agouron Pharmaceuticals Inc, in early 1990s and played a leading role in establishing computer-aided structure-based design technology. In 1993-2006, Dr. Verkhivker has held various research and management positions at Agouron Pharmaceuticals, Warner- Lambert, Pfizer Global Research and Development, La Jolla Laboratories. Since 2002, he has been Adjunct Professor of Pharmacology at the Skaggs School of Pharmacy and Pharmaceutical Sciences, UC San Diego. In 2006, he joined School of Pharmacy and Center for Bioinformatics, The University of Kansas as a Full Professor of Pharmaceutical Chemistry and Bioinformatics. Dr. Verkhivker returned to California in 2011 as a Professor of Computational Biosciences and Translational Medicine of Chapman University and Founding Member of Chapman University School of Pharmacy. Dr. Verkhivker is well recognized for his research contributions in computational studies of protein kinases and molecular chaperones, and computer-aided drug design. His research activities are in the areas of computational cancer biology, translational bioinformatics and systems-based medicine with the focus on translational cancer research and discovery of molecularly targeted and personalized anti-cancer agents.
OC06 - Hybrid Modeling Approach to Investigate Antibody Dynamics
Dr Michal VIETH
ELI LILLY & CO
Indianapolis, United States
Indianapolis, United States
Michal Vieth received MS in chemistry from University of Warsaw in 1991 and Ph.D. in chemistry from The Scripps Research Institute in 1996. During his graduate career he worked on the computational understanding of lecine zipper assembly under Prof. Jeffrey Skolnick. His postdoctoral work with Prof. Charles Brooks gave rise to the new generation of small molecule docking algorithm, utilized in industrial setting for over a decade. In 1998 he joined Computational group at Lilly, where he currently holds Senior Research Advisor title. His technical contributions impacted lead generation, computational toolkit and screening strategies currently implemented at Lilly. He authored 42 peer reviewed publications, presented over 30 invited lectures, co-organizes bi-annual Kinase meetings in Poland and contributes to Lilly MDR TB initiative. His current research focuses on the development and integration of new computational technologies in drug discovery through collaborations with multiple academic labs including molecular dynamics, hybrid modeling and de novo design of molecules through crowdsourcing game.
OC01 - Biosignature Based Drug Design: Impacts of a New Paradigm from a Pharma Perspective
Dr Joerg Kurt WEGNER
JOHNSON & JOHNSON
Beerse, Belgium
Beerse, Belgium
Joerg Kurt Wegner is a Principal Scientist working since ten years for Janssen Pharmaceutica, Beerse, Belgium.
He started as PostDoc in Structure-Based Drug Design (SBDD) modeling HIV virus mutations to Xray structures for translating viral resistance models into drug design suggestions. He moved then into computational chemistry project support for multiple years, including all aspects of Computer-Aided Drug Design (CADD) and Structural Biology, including Fragment-Based Drug Design (FBDD). Since 2011 he is working in the ComputationalSciences department coordinating and co-coordinating various leveraged funding projects with multiple academic partners, high-performance compute centers, and Intel.
His key role within Janssen is to ensure applications of high-dimensional biology data across multiple enterprise warehousing systems for therapeutic area projects for all therapeutic areas as well as within strategic initiatives. For enabling this we are utilizing big data analytics, high-performance computing, and large-scale machine learning. We coined the application Biosignature-Based Drug Design (BBDD) to reflect the application aspects highlighting alos the difference to traditional drug design paradigms.