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Botta | Bryant | Cavalli | De Fabritiis | Ecker | Folkers | Forli | Hessler | Hogner | Jacoby | Jalaie | Kirchmair | Lepšík | Luque | Rauh | Schleifer | Senderowitz | Sippl | Wade | Wolber

University of Rome
BOTTA, Bruno

Prof. Bruno Botta is Rector of UnitelmaSapienza University of Rome from October 2023. Full Professor since 2001, he was Deputy Provost for the Internationalization at Sapienza University of Rome from November 2014 to October 2023 and Head of the Department of Chemistry and Technology of Drugs from 2011 to 2020. He was Chair of the COST Action CM-1407 “Challenging organic syntheses inspired by nature – from natural products chemistry to drug discovery” (2015-2019). From 2011 to 2023 Prof. Botta was Head of the Specialization School of Chemistry and Hazard identification, risk assessment and control. In 2009 he was cofounder of the University Spin-off named MoLiRom, which is specialized in the isolation of Natural Compounds derived from higher plants, in Protein Specialties and in making chiral chromatography stationary phases. His research interest includes: isolation, biotransformation and synthesis of biologically active compounds from medicinal plants; synthesis and host-guest studies of artificial receptors from the resorcarenes family, suitable for molecular recognition and drug delivery; discovery and development of organic molecules and natural compounds inhibiting the Hedgehog signaling pathway. He is co-author of more than 200 publications, 8 national and international patents and 6 book chapters and he is editor of 2 books.

The chemistry of natural products: a forty-year journey

BRYANT, Sharon

Sharon Bryant is CEO at Inte:Ligand GmbH, a company that leads the field in 3D-pharmacophore modeling and virtual screening technology, and is known for the development of the program LigandScout. She has more than 30 years experience in computer aided molecular design, working extensively with pharmaceutical cosmetic, nutrition, and other life science industries, to identify bioactive molecules and provide design and chemistry decision support. Prior to joining Inte:Ligand, she was a Research Scientist at the National Institutes of Health USA, where she worked on developing compounds targeting opioid receptors. She has patents covering opioid inventions and has authored more than 150 scientific publications. She is also Guest Professor at University of Vienna Austria, where she teaches in the Master in Preclinical Drug Discovery program. Her most recent endeavor, together with the Inte:Ligand team, has been the development of the NeuroDeRisk IL Profiler, an in silico solution for profiling and identifying chemical structures with risk for neurotoxic adverse outcomes.

Advanced 3D-Pharmacophores for Bioactive Molecule Discovery and De-Risking Neurotoxicity

CECAM, EPFL-Lausanne

Andrea Cavalli is a Professor of Medicinal Chemistry at the University of Bologna. In January 2023, he was appointed Director of CECAM (Centre Européen de Calcul Atomique et Moléculaire) at the EPFL. Until 2022, he was the Director of Computational Sciences and the Vice-Scientific Director of the Italian Institute of Technology. His research combines computational physics/chemistry with drug discovery, focusing mainly on cancer. He has developed and applied algorithms and protocols to accelerate and enhance the discovery of novel lead and drug candidates. He has recently led a project to build genomics and computational infrastructures for precision medicine in collaboration with clinics and hospitals. He published over 300 scientific papers and delivered over 150 seminars and lectures.

Computational Approaches to Drug Discovery in the Era of Precision Medicine

GRIB Barcelona

Gianni De Fabritiis was appointed ICREA research professor at the at the Pompeu Fabra University of Barcelona (Spain) in 2014. With a bachelor degree in Applied Mathematics from University of Bologna and a PhD in computational chemistry from Queen Mary University of London he also worked for the CINECA supercomputing in Italy and spent a three years postdoctoral period in London in the chemistry department at University College London and at University Pompeu Fabra as visiting professor. Currently he leads the Computational Science research group of the GRIB dedicated to computational science in biomedicine and machine learning and the distributed computing project GPUGRID.net. He is author of more than 100 scientific articles and also assistant professor at the MSc in Bioinformatics for Health Sciences of the UPF. Founder and scientific advisor of the technology company Acellera since 2006 focused on the use of GPUs in biotechnology and actively involved in research and development. Acellera supports applied research for the development of biomedical simulation methods via agreements with academic institutions.

Relative binding free energies using machine learning potentials

University of Vienna
ECKER, Gerhard

Gerhard Ecker is Professor of Pharmacoinformatics and Head of the Pharmacoinformatics Research Group at the Department of Pharmaceutical Sciences, University of Vienna. 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). His research focuses on computational drug design with special emphasis on drug-transporter interaction and in silico safety assessment. He participated in 5 EU-funded projects related to toxicology and coordinated the Open PHACTS project, which created an Open Pharmacological Space by semantic integration of public databases. Gerhard served 2009 – 2011 as President of the European Federation for Medicinal Chemistry, and from 2018 – 2022 as Dean at the Faculty of Life Sciences. In 2018 he founded the company Phenaris, which leverages linked open data for safety assessment of drug candidates.

Prediction of Toxicity – it’s all about fingerprints

ETH Zürich

Gerd Folkers studied Pharmaceutical Sciences and has been Professor of Pharmaceutical Chemistry since 1991 and Professor of Science Studies at ETHZ Zurich since 2015. His research focused on the molecular design of bioactive compounds for the personalized therapy of tumors and diseases of the immune system. From 2003 to 2011 he worked at the Swiss National Science Foundation, and from 2004 to 2015 as Director of the Collegium Helveticum. He has been a member of the Swiss Science Council since 2012 and was its President until 2019. He has been emeritus since 2018. Books are his passion. He writes them, is currently learning to bind them and has been trying his hand at illustration all his life. At Novartis, he is President of the Research Foundation and a member of the Pavilion’s Scientific Advisory Board.

Opening Keynote:
Creation – the USP of Chemistry – Drug Design, Evolution and Everything…

Scripps, LaJolla
FORLI, Stefano

Stefano Forli is an Associate Professor at the Department of Integrative Structural and Computational Biology at the Scripps Research Institute of La Jolla (USA) and the Director of the National Resource for Structure-based Computational Drug Discovery. He got a Master degree in Medicinal Chemistry and a PhD in Molecular Modelling at the University of Siena, training under the supervision of Prof. Maurizio Botta. After a post-doc in the laboratory of Prof. Arthur Olson, he started his laboratory in 2015 at the Scripps Research Institute of La Jolla. The Forli lab leads the development of the open-source AutoDock Suite, the most widely used docking software. His group is focused on the design and application of new computational methods to structural biology and drug design, expanding the horizon of applications of structure-based methods. They combine different modeling techniques to analyze macromolecular structures, assess their druggability, and identify molecules capable of perturbing their function. His lab has been involved in many drug discovery projects, spanning multiple therapeutic areas, including antivirals, cancer treatments, and neurodegenerative disorders.

Slippery When Wet: Thermodynamic profiling of protein hydration sites

HESSLER, Gerhard

Gerhard Hessler is head of the “Synthetic Molecular Design” in Integrated Drug Discovery at Sanofi in Frankfurt. The team drives the AI-based design of novel lead structures and subsequent lead optimization with parallel synthesis and medicinal chemistry. Gerhard Hessler joined Sanofi in 2001 as a 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 focus of his work is the application of ligand- and structure-based design techniques for the development of drugs. He has published more than 70 scientific articles and reviews.

AI at work in industrial drug discovery

HOGNER, Anders

Anders Hogner PhD is a drug hunter with +20 years’ experience in the pharmaceutical industry in the field of chemistry/computer aided drug design. Anders is currently head of Computational Chemistry in Medicinal Chemistry in Early Cardiovascular Renal and Metabolism BioPharmaceuticals R&D. Part of Anders role involves co-leading AstraZeneca’s CADD strategy global lead of IT demands from the business and part of team delivering AstraZeneca’s Augmented Drug Discovery environment. During 2017-2018 Anders also acted as interim head of Computational Chemistry for Respiratory Inflammation and Autoimmunity (RIA) disease unit. He has proven-track record of impacting projects milestones through innovative approaches resulted in being named co-inventor on 3 clinical drug projects and ability to bring in new methodologies and collaborations. He is passionate about talent management mentoring and developing people to achieve key deliverables in a performance-driven setting.

Accelerating drug design with AI & simulation at AZ

Janssen Pharmaceuticals

Edgar Jacoby holds a Licence en Sciences Chimiques from Louvain and a Dr.rer.nat. in Computational Chemistry from the RWTH Aachen. After post-doctoral work in Molecular Biophysics at Harvard Medical School and  The University of Chicago, he joined 1995 Servier as Cadre de Recherches in Molecular Modeling. 1999, he joined the Combinatorial Chemistry group at Novartis Central Technologies as Labhead  for the in silico design of combinatorial compound libraries. From 2002-2012 he lead the Molecular and Library Informatics group in the Novartis Center of Proteomic Chemistry in Basel. In 2013, he joined Johnson and Johnson Innovative Medicine in Beerse as Senior Principal Scientist in CADD.

The use of computational chemistry in the discovery of novel DHODH inhibitors for the treatment of Acute Myelogenous Leukemia

JALAIE, Mehran

Mehran Jalaie (MJ) is an Associate Research Fellow in the Medicine Design Department supporting Oncology projects based in Pfizer La Jolla. MJ earned his Ph.D. in Chemistry in 1999 from Purdue University and completed postdoctoral studies at Eli Lilly prior to joining Pfizer, Ann Arbor in 2001, where he was the lead computational investigator for cardiovascular and CNS projects. In 2007, MJ relocated to Pfizer La Jolla to work on Oncology targets and began driving computational strategies which had a direct impact on project transitions (e.g. PI3Ka, STING, SMO, CDK4, HPK1 and more). MJ serves as the chair of the Global Virtual Screening team at Pfizer. Over the years, his team has created the state-of-the-art tools for lead hopping and hit identifications. In addition, this multidisciplinary team has enabled VS in Ultra-Large space and the DNA-encoded libraries to identify new PMC-enabled leads. Furthermore, MJ leads a Protein-Ligand QM Scoring collaboration with the Czech Academy of Sciences to expand and improve in-house options for protein-ligand scoring. MJ has more than 35 publications and numerous patents and invited presentations: In 2022, he was awarded the ACS Division of Organic Chemistry Mid-Career Investigator Award.

Lead Identifications Across Therapeutic Areas

University of Vienna

Johannes Kirchmair is an associate professor in cheminformatics at the Department of Pharmaceutical Sciences, Division of Pharmaceutical Chemistry of the University of Vienna. He is head of the Christian Doppler Laboratory for Molecular Informatics in the Biosciences and of the Computational Drug Discovery and Design Group (COMP3D). 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). He has been a visiting professor or lecturer at the National Institute of Warangal (2016), the University of Cagliari (2017) and the University of Vienna (2018). 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 molecules (including natural products) in the context of drug discovery.

Computational approaches for predicting assay interference

IOCB Prague
LEPŠÍK, Martin

Martin Lepšík is senior researcher at the Institute of Organic Chemistry and Biochemistry (IOCB), Prague, Czech Republic. His major research topic is protein-ligand non-covalent interactions described using quantum chemistry and molecular dynamics methods. The molecular systems he has been working on are rather varied, from inorganic boron clusters, via protein/cation/water/ligand complexes to insulin receptor. In 2018, Martin Lepšík was awarded Marie-Sklodowska-Curie Individual Fellowship to work for two years at CERMAV, CNRS, Grenoble, France with Anne Imberty on multivalent lectin ligands and also became visiting researcher at the University of Leeds, U.K. with Emanuele Paci. Martin Lepšík actively promotes computer-aided drug design by giving courses at Czech universities and his home research institute. Besides academic research, Martin Lepšík is part of team at IOCB which aims at commercionalisation of semiempirical quantum mechanical scoring of protein-ligand interactions. These efforts have resulted in repeated non-exclusive licensing of the software prototype to Top-5 U.S-based pharmaceutical company.

Semiempirical Quantum Mechanical Scoring in Structure-based Drug Design

University of Barcelona
LUQUE, F. Javier

F. Javier Luque is Professor of Physical Chemistry in the Faculty of Pharmacy and Food Sciences and Head of the Computational Biology and Drug Design (CBDD) group at the University of Barcelona. He is a member of the Institute of Biomedicine and Institute of Theoretical and Computational Chemistry. After completing his doctorate in Chemistry, he did post-doctoral training in computational chemistry at the ETH, University of Pisa and University of Nancy. His research is focused on the study of biomolecular systems with the aim to explore the relationships among structure, dynamics, and function and the recognition between biomolecules. He is co-founder and scientific advisor of Pharmacelera, which aims to exploit quantum mechanical methods and machine learning techniques to develop novel technologies for drug discovery.

Application of quantum mechanical 3D atomic models of hydrophobicity in virtual screening and drug design

TU Dortmund
RAUH, Daniel

Daniel Rauh studied pharmacy at the University of Greifswald and received his Ph.D. in 2003 with Gerhard Klebe in Marburg. After his postdoctoral work with Milton Stubbs in Halle and Kevan Shokat in San Francisco, he joined the Chemical Genomics Centre of the Max Planck Society in Dortmund as a junior group leader. Since 2013, Daniel has been a full professor and chair of Chemical Biology and Medicinal Chemistry at TU Dortmund University. His research group is leading the way in the treatment of genetically defined cancers, employing a combination of protein X-ray crystallography, structure-based design approaches, organic synthesis, and biochemical and cellular compound screening. This multidisciplinary approach is focused on elucidating the mechanisms of acquired resistance in cancer and developing next-generation inhibitors. Beyond his academic research, Daniel has shown a deep commitment to bridging the gap between academic research and practical application. He was instrumental in establishing the Center for Integrated Drug Research (ZIW) and the Drug Discovery Hub Dortmund (DDHD) at TU Dortmund University. These facilities serve as incubators for the translation of basic academic research into pharmaceutical applications, exemplifying his dedication to both scientific discovery and its practical translation. In addition to these academic pursuits, Daniel is a serial entrepreneur, having founded several startups focusing on the development of targeted cancer therapies. These ventures are a testament to his passion for translating scientific knowledge into actionable, practical solutions in the ongoing battle against cancer.

Targeting Cancer

SCHLEIFER, Klaus-Jürgen

Prof. Schleifer is a pharmacist and has been with BASF for more than 20 years. In his current position as Vice President, he is responsible for Drug Discovery and Molecular Modeling in BASF Group Research. At the same time, he is Associate Professor of Pharmaceutical Chemistry at Heinrich Heine University Düsseldorf.

Learning from Molecules

Bar-Ilan University

Hanoch Senderowitz is a professor of computational chemistry at Bar-Ilan University, Israel. Prof. Senderowitz completed his Ph.D. studies in computational organic chemistry with Professor Benzion Fuchs at Tel Aviv University and his post-doctoral training, as a Fulbright scholar, with Professor Clark Still in the MacroModel development team at Columbia University. Upon his return to Israel, he joined the pharmaceutical industry first at Peptor Ltd. and latter at EPIX Pharmaceutical where is served as Executive Director Computational Development. In 2009, Prof. Senderowitz moved to the Department of Chemistry at Bar-Ilan University where he is heading the laboratory ofmolecular modeling, computer aided drug design and chemoinformatics. A major focus of his research is the development, implementation and usage of molecular modeling tools and machine learning algorithms in various fields including chemoinformatics, materials-informatics agro-informatics and forensic-informatics.

Computational Studies in Green Pesticides

University of Halle
SIPPL, Wolfgang

Wolfgang Sippl is Professor for Medicinal Chemistry at the Martin-Luther-University of Halle-Wittenberg (Germany). He obtained a Ph. D. in 1997 in Pharmaceutical Chemistry at the University of Düsseldorf in the group of Hans-Dieter Höltje and was a post-doctoral fellow at the Université Louis-Pasteur in Strasbourg (France) where he worked with Camille G. Wermuth. Since 2003 he is Full Professor at the University of Halle-Wittenberg and from 2010 to 2018 he was Director of the Institute of Pharmacy in Halle. He has published more than 300 articles mainly related to drug design virtual screening and structure-based optimization of epigenetic modulators and PROTACs. He has edited four books including and gave more than 100 invited lectures. His research focuses on the drug design of epigenetic modulators and PROTACs which not only led to the development of successful virtual screening methods but also resulted in the development and biological characterization of novel epigenetic modulators for the treatment of cancer and parasitic diseases.

Structure-based design of subtype-selective histone deacetylase inhibitors and PROTACs as promising anti-cancer agents

HITS Heidelberg
WADE, Rebecca

Rebecca Wade studied at the University of Oxford (B.A. Hons. in physics, 1985; D. Phil. in Molecular Biophysics, 1988). She then carried out postdoctoral research at the universities of Houston and Illinois before taking up a position as a group leader in the Structural and Computational Biology Programme at the European Molecular Biology Laboratory (EMBL) in Heidelberg in 1992. Rebecca Wade set up the Molecular and Cellular Modeling Group at HITS (which was then known as the European Media Laboratory and later as EML Research) in 2001. She was Adjunct Professor at the International University in Germany in Bruchsal from 2001-2003. Rebecca Wade was appointed full Professor at Heidelberg University in 2012 and is a member of the Faculty of Biosciences. She was Scientific Director of HITS from 2015 to 2016.

Protein dynamics and binding kinetics

FU Berlin
WOLBER, Gerhard

Gerhard Wolber is professor for Pharmaceutical Chemistry and head of the computational chemistry group at the Institute of Pharmacy at the Freie Universität Berlin since 2010. 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. In 2008 he changed back to academia as assistant professor at the University of Innsbruck before changing to the Freie Universität Berlin in 2010. His lab bridges algorithmic design and applied computational drug discovery to develop quantitative models for the effects of small molecules on macromolecules and cellular pathways. To achieve this, the group uses a combination of biophysical in vitro methods with statistical molecular mechanics and heuristically derived interaction patterns (3D pharmacophores, dynophores).

Deciphering biological activity with next generation pharmacophore modeling and dynophores