23rd EuroQSAR

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.

Anna is currently Group Coordinator for the Chemogenomics Team at the European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI), where she manages the delivery of the ChEMBL, SureChEMBL and UniChem resources. The group produces large-scale open-access databases and tools to support chemical biology, medicinal chemistry and drug discovery research. Anna holds a degree in Biochemistry and a PhD in Bioinformatics from the University of Manchester. Following this, she worked in the Computational Biology group at Pfizer, developing tools and databases to support drug discovery research scientists in tasks such as target identification and prioritisation. She joined the EMBL-European Bioinformatics Institute in 2009.

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.

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.

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.