23rd EuroQSAR

Dimitris Agrafiotis, PhD, FRSC, is Vice President of Pfizer Digital, where he is responsible for leading the digital strategy and portfolio for Pfizer’s Worldwide Research, Development and Medical organization. Dr. Agrafiotis received his BS in chemistry from the University of Patras in 1985, and PhD in theoretical chemistry from Imperial College London in 1988, and held postdoctoral fellowships at the University of California, Berkeley and Harvard, where he worked with Nobel laureate EJ Corey. In 1991, he joined Parke-Davis as Senior Scientist in the computational drug design group, and in 1994 he moved to 3-Dimensional Pharmaceuticals as a founding member of its scientific staff, responsible for building the company’s informatics and computational drug design capabilities. Following a successful IPO and the acquisition of the company by Johnson & Johnson in 2003, he was appointed Senior Research Fellow and Team Leader of Molecular Design and Informatics, a position he held until 2006 when he was appointed Vice President and Global Head of Informatics and Research and Early Development IT. In 2013, he joined Covance as Chief Data Officer and Head of Technology Products where he developed Xcellerate, a multi-award-winning clinical platform and the first software-as-a-service offering in the company's history, used by many biopharmaceutical companies around the world to improve the design, execution and monitoring of their clinical trials. In 2019 he moved to Novartis as Chief Information Officer of the Novartis Institutes for Biomedical Research, where he was responsible for leading Novartis' global technology and informatics organization for its research and early development division, where he stayed until 2021 when he moved to Pfizer. His work is documented in more than 100 peer-reviewed publications and book chapters and 18 issued US patents. In 2012 he was elected Fellow of the Royal Society of Chemistry for his contributions to chemical and pharmaceutical research, and in 2016 he was named in Computerworld’s Premier 100 Technology Leaders for his technology leadership and innovative approaches to business challenges.

Research Field
Precision Medicine, AI, Computational Biomedicine

Education
BS, Mechanical Engineering / University Paul Sabatier, Toulouse (FR)
MS, Mechanical Engineering / INSA Toulouse (FR) / University of Nottingham (UK)
MS, Intelligent Systems (Artificial Intelligence) / University of Paris Dauphine (FR)
PhD, Computational Biology / University of Montpellier (FR) / CNRS / LIRMM

Former professional experience
2009-2014 Assistant Professor, Dept of Physiology and Biophysics, Weill Cornell Medical College, NY
2009-2014 Assistant Professor, Institute for Computational Biomedicine, Weill Cornell Medical College, NY
2014-2019 Associate Professor, Dept of Physiology and Biophysics, Weill Cornell Medical College, NY

Dr Marta Filizola is the Sharon & Frederick A. Klingenstein-Nathan G. Kase, MD Professor in the Departments of Pharmacological Sciences and Neuroscience, as well as the Dean of The Graduate School of Biomedical Sciences at the Icahn School of Medicine at Mount Sinai, in New York, USA. The overall goal of her research program is to obtain rigorous mechanistic insights into the structure, dynamics, and function of important classes of membrane proteins and prominent drug targets, including G protein-coupled receptors (GPCRs), transporters, channels, and B3 integrins. To this end, her lab uses several computational structural biology tools and rational drug design approaches, ranging from molecular modeling, bioinformatics, cheminformatics, molecular dynamics simulations, free-energy perturbations, machine learning, etc. A native of Italy, she received her Bachelor’s and Master’s degrees in Chemistry from the University Federico II in Naples. She pursued a PhD in Computational Chemistry at the Second University of Naples and a postdoctorate in Computational Biophysics at the Molecular Research Institute in California, USA.

PD Dr Oliver Koch is currently an independent group leader for computational medicinal chemistry and molecular design at the University of Münster. He studied pharmacy and computer science at the University of Marburg, where he also received his PhD in pharmaceutical chemistry. After a postdoctoral research stay at the Cambridge Crystallographic Data Centre in 2008, he joined MSD Animal Health Innovation GmbH, before becoming a junior group leader at TU Dortmund University. Since January 2019, he is a member of the Institute of Pharmaceutical and Medicinal Chemistry, University of Münster, where he recently received the Venia Legendi for Pharmaceutical and Medicinal Chemistry.

His research interests lie in the development and application of computational methods in rational drug design with focus on structure-based design and ‘big data’ driven decisions combined with artificial intelligence in order to develop bioactive molecules and to understand selectivity, promiscuity and polypharmacology of protein-ligand interactions

Tudor Oprea is currently Professor of Medicine, Pharmaceutical Sciences and Chemistry and Chemical Biology; and Division Chief, Translational Informatics, at the Department of Internal Medicine, University of New Mexico School of Medicine in Albuquerque, New Mexico (USA). He is Guest Professor at the Gothenburg University in Sweden and at the University of Copenhagen, Denmark. Dr. Oprea holds an MD (general medicine) and a PhD (molecular physiology) from the University of Medicine and Pharmacy, Timişoara, Romania. He previously held positions at the University of Utrecht, Washington University in St. Louis, Los Alamos National Laboratory and AstraZeneca Gothenburg. Dr. Oprea’s translational research led to clinical trials, most notably R-ketorolac as Cdc42/Rac1b inhibitor in ovarian cancer; and LNS8801, a selective GPER agonist for melanoma. His current research is in the development of validated artificial intelligence models for target selection in drug discovery, by combining numerical and free-text information to model human health via knowledge graphs.

Maria Ramos is a Full Professor and the Head of the Theoretical and Computational Chemistry Research Group at the University of Porto, Portugal. Her main research interests lie in Computational Enzymatic Catalysis and Drug Design.

She did her first degree in Chemistry at the University of Porto, Portugal, a PhD at the University of Glasgow, UK, and the University of Zurich, Switzerland, and later a Post-Doc at the University of Oxford, UK, where she remained for several years an Associate Director of the NFCR Computational Centre for Drug Discovery. She has been a Vice-Rector for R&D and a Director of the Science and Technology Park, both at the University of Porto. She received an Honorary Doctorate from the University of Stockholm, in Sweden, in 2014, and the Medinabeitia Prize awarded by the Spanish Royal Society of Chemistry in 2019.

Matthias Rarey is Full Professor for Bioinformatics at the Universität Hamburg since 2002. Currently, he heads the Center for Bioinformatics in Hamburg, is co-spokesperson of the Helmholtz Data Science Graduate School DASHH and of the Center for Data and Computing in Natural Science (CDCS). Before he came to Hamburg, he worked at Fraunhofer SCAI with research stays at SmithKline Beecham (PA, USA) and Roche Bioscience (CA, USA). He is co-founder and shareholder of BioSolveIT GmbH located in Sankt Augustin, Germany. With his background in computer science (PhD and Habilitation from RFW Universität Bonn) Matthias’ research focus is on new computational approaches in Cheminformatics and Molecular Design. The whole bandwidth of modern computing from numerical and combinatorial optimization via database technologies to machine learning and visual analytics underlies his methods. Computational tools from his group like FlexX, FTrees-FS, Recore, Hyde are characterized by tailor-made algorithmic solutions paired with precise chemical models. Many of them are in practical use in pharmaceutical research worldwide. Matthias is currently associate editor of Journal of Chemical Information and Molecular Design (JCIM) and Vice-Chair of the Gordon Research Conference on Computer-Aided Drug Design.

Sereina Riniker is currently Associate Professor of Computational Chemistry at the Department of Chemistry and Applied Biosciences at ETH Zurich. In June 2014, she came as Assistant Professor (with Tenure Track) to ETH Zurich, and was promoted in April 2020 to Associate Professor. Her research focusses on methodology development at the interface of classical molecular dynamics simulations and cheminformatics, and the study of challenging biological and chemical questions with computational tools. She holds a Master degree in chemistry and finished her PhD in computational chemistry at ETH Zurich in 2012. From 2012 to 2014, she worked as postdoctoral fellow at the Novartis Institutes for BioMedical Research in Basel and Cambridge, Massachusetts.

Dr Alessandra Roncaglioni is currently Head of the Research Unit on Computational Toxicology in the Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Milan, Italy.

Her research interests are related to the use of computational chemistry methods applied to toxicological and environmental health issues with particular emphasis on in silico approaches (such as QSAR and read-across) and their use in different regulatory framework (e.g. REACH, Plant Protection Products, drug impurities).

She is co-author of about 50 papers in peer reviewed journal and more then 30 communications in international conferences.

She graduated in Environmental Science from the Università degli Studi di Milano-Bicocca and got a PhD in Life and Biomolecular Science from the Open University, UK.

Julio Saez-Rodriguez is Professor of Medical Bioinformatics and Data Analysis at the Faculty of Medicine of Heidelberg University, director of the Institute for Computational Biomedicine, group leader of the EMBL-Heidelberg University Molecular Medicine Partnership Unit and a co-director of the DREAM challenges. He holds a PhD (2007) in Chemical Engineering. He was a postdoctoral fellow at Harvard Medical School and M.I.T (2007- 2010), group leader at EMBL-EBI, Cambridge (2010-2015), and professor of Computational Biomedicine at RWTH Aachen (2015-2018). His research focuses on computational methods to understand and treat the deregulation of cellular networks in disease (www.saezlab.org).

Federico Gago studied Pharmacy at Complutense University, Madrid, and followed post-doctoral studies at the Physical Chemistry Laboratory, Oxford University, under the supervision of Prof. W. Graham Richards. He teaches Pharmacology at the Schools of Pharmacy and Medicine in the University of Alcalá, near Madrid, where he is Full Professor of Pharmacology in the Department of Biomedical Sciences. He was Associate Director of the NFCR Center for Computational Drug Design (Oxford) from 2001 to 2006 and a member of the Editorial Advisory Board of Journal of Medicinal Chemistry from 2006 to 2010. Since 2001 he has been serving as an Editor-in-Chief for Journal of Computer-Aided Molecular Design. Prof. Gago is a member of the Spanish Societies of Medicinal Chemistry, Biochemistry and Molecular Biology, Biophysics, and Pharmacology, as well as of the Spanish Association for Cancer Research and the American Chemical Society. He has authored over 200 research papers in specialized scientific journals and published several reviews and book chapters. His current research interests are in the areas of catalytic mechanisms in enzymes, receptor-based structure-activity relationships, structure-based drug design, and computer simulations of drug-targeted macromolecules including DNA, enzymes and pharmacological receptors.

Paolo Carloni is Chair on Theoretical Biophysics at RWTH Aachen University, Germany, Director of the Computational Biomedicine section (INM-9/IAS-5) of the Institute for Neuroscience and Medicine (INM) and Institute for Advanced Simulation (IAS), and Co-Director of the JARA-Institute Molecular Neuroscience and Neuroimaging (INM-11), Forschungszentrum Jülich, Germany. He got his PhD at the University of Florence, Italy in 1994, under the supervision of Lucia Banci, Pier Luigi Orioli and Michele Parrinello (then at the IBM Research Laboratory in Zurich, Switzerland) on “Molecular simulations of metalloproteins”. His research focuses on development and application of HPC-based molecular simulation to problems of neurobiological interest (https://scholar.google.com/citations?user=G2 R_F1sAAAAJ&hl=en). He has published more than 310 papers and given more than 280 talks in conferences, universities and research institutes. He has supervised more than 55 PhD students. He is part of several EU projects, from the Human Brain Project to the Center for Computational Biology “BioExcel” and to the ITN program “Stimulate“.

Jesús Giraldo obtained his PhD in Chemistry at Universitat Autònoma de Barcelona (UAB) in 1992. He carried out postdoctoral stays in 1995 and 1996 at the Service de Conformation des Macromolécules Biologiques et de Bioinformatique (Université Libre de Bruxelles), headed by Prof. Shoshana J. Wodak. In 1997 Dr. Giraldo became associate professor of the Biostatistics Unit of the Faculty of Medicine (UAB). He joined the Neurosciences Institute (UAB) on its foundation in 2003, and established there his research group. Along the latter period his research focused mainly on the elucidation by computational methods of the mechanisms of G protein-coupled receptor signal transduction. Currently, Jesús Giraldo is the director of the Neuroscience Institute.

Johannes Kirchmair is an associate professor in cheminformatics at the Department of Pharmaceutical Sciences of the University of Vienna. His main research interests include the development and application of computational methods for the prediction of the biological activities, metabolic fate and toxicity of small organic molecules. After earning his PhD from the University of Innsbruck (2007), Johannes started his career as an application scientist at Inte:Ligand GmbH (Vienna). In 2010 he joined BASF SE (Ludwigshafen) as a postdoctoral research fellow. Thereafter he worked as a research associate at the University of Cambridge (2010-2013) and ETH Zurich (2013-2014). Johannes held a junior professorship in applied bioinformatics at the University of Hamburg (2014 to 2018) and an associate professorship in bioinformatics at the University of Bergen (2018 to 2019).

Pierre Matricon obtained his PhD in 2021 at Uppsala university (Sweden). His work in Jens Carlsson’s lab involved the progression of GPCR antagonist fragment ligands guided by alchemical free energy simulations, the development of a structure-based virtual screening strategy to identify subtype-selective GPCR antagonists, and enhanced sampling MD simulations to study GPCR activation with scope for the design of GPCR ligands with tailored efficacy profiles. Mid 2021, Pierre Matricon joined the Computational Chemistry team of Sosei Heptares, an international biopharmaceutical group focused on the design and development of new medicines originating from its proprietary GPCR-targeted StaR® technology and SBDD platform capabilities (www.soseiheptares.com). In this team, led by Chris de Graaf, Pierre works on the development and application of CADD approaches across the GPCRome to help Sosei Heptares advance a broad and deep pipeline of partnered and in-house drug candidates in multiple therapeutic areas.

Jordi Mestres holds a PhD in Computational Chemistry from the University of Girona. After a post-doctoral stay at Pharmacia&Upjohn in Kalamazoo (Michigan, USA), in 1997 he joined the Molecular Design & Informatics department at N.V. Organon in Oss (The Netherlands) and in 2000 he was appointed Head of Computational Medicinal Chemistry at Organon Laboratories in Newhouse (Scotland, UK). In 2003, he took on his current position as Head of the Research Group on Systems Pharmacology, within the Research Program on Biomedical Informatics at the IMIM Hospital del Mar Medical Research Institute in Barcelona. He is also Associate Professor at the University Pompeu Fabra (UPF). In 2006, he founded Chemotargets as a spin-off company of his group. He is also the recipient of the 2006 Corwin Hansch Award from the QSAR and Modelling Society and the 2007 Technology Transfer Award from the UPF. In 2018, he was admitted as a Fellow of the Royal Society of Chemistry. His expertise and research interests focus on the development of novel computational approaches and design of new analytics tools to predict and visualize the pharmacology and safety profiles of small molecule pharmaceuticals. He is the author of over 160 publications, 10 patents among them.

Floriane Montanari is a research scientist with years of experience in cheminformatics and machine learning. She received her PhD from the University of Vienna in 2016. Her thesis focused on liver ABC-transporter inhibition and best practices in model validation. She joined Bayer AG in 2017. She has a passion for practical and useful machine learning approaches applied at early stages of the drug discovery pipeline. One of her achievements has been to improve the daily work of medicinal chemists company-wide by productionizing her work on deep learning for ADMET properties. Recently, she has focused on aspects of model explainability as well as liver toxicity.

She is the co-author of more than twenty scientific publications and co-PI representing Bayer in the Horizon2020 project “OnTox” whose vision is to provide a framework for animal-free risk assessment of chemicals

Alexandre Varnek is a full professor in theoretical chemistry, head of the Laboratory of Chemoinformatics at the University of Strasbourg. He also is a head of the Chemoinformatics group at the Hokkaido University (Japan). He is an Editor-in Chief of the journal “Molecular Informatics (WILEY).

- Research field: Chemoinformatics

- Education:
PhD in physical chemistry, Russ. Ac. Sci.;
Habilitation in theoretical chemistry: University of Strasbourg

Barbara Zdrazil is currently a group leader at the University of Vienna (Austria) and works for the European Bioinformatics Institute (Cambridge, UK) contributing to the Open Targets project. Barbara’s research is concentrated on Data-Driven Molecular Design with a focus on off-targets (mainly hepatic uptake transporters of the SLC family). She develops automatized computational techniques to link heterogeneous data sources, perform bioactivity profiling, and generate predictive models – especially for toxicity predictions.

Barbara received her PhD in Pharmaceutical Chemistry from the University of Vienna (Austria) and performed her postdoctoral studies at the Heinrich Heine University of Düsseldorf (Germany). In 2020 she accomplished her Venia Docendi in Pharmacoinformatics. She contributed to many EU-funded projects (including OpenPHACTS & EU-ToxRisk) and led an FWF-funded project (2017-2022) focusing on in silico approaches to study ligand interactions and selectivity of hepatic transporters. Barbara is also Co-Editor-in-Chief of the Journal of Cheminformatics.