Stefan Boresch

Title to be announced

Stefan Boresch has been professor in the Department of Computational Biological Chemistry of the Faculty of Chemistry since 2011. He is an expert in biomolecular MD simulations and a developer of the CHARMM biomolecular simulation package. His research interests encompass methods development and applications of MD based free energy simulations (FES). In addition to “traditional” FES using classical mechanical force fields, the group is extending these techniques to polarizable force fields and applying refinements using hybrid QM/MM descriptions of interactions. Most recently, the combination of machine learned interaction potentials and alchemical FES has been explored.

Sharon D. Bryant

Addressing Challenging Targets in Drug Discovery: Recent Applications of LigandScout

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.

Mark Cronin

Making the Most of Structure-Based Predictive and Computational Toxicology

Mark Cronin is Professor of Predictive Toxicology at the School of Pharmacy and Biomolecular Sciences, Liverpool John Moores University, UK. He has over 35 years’ experience in the application of in silico approaches to predict the toxicity and fate of chemicals; in addition to development of strategies to develop alternatives to whole animal testing for toxicity. His current research includes the application of chemical grouping and read-across to assess human health and environmental endpoints, particularly the linking of Adverse Outcome Pathways (AOPs) to category information. This research effort has resulted in four books and over 330 publications in all areas of the use of (Q)SARs, expert systems and read-across to predict toxicity. Current research activities also include the assessment of uncertainties in silico models as well as ensuring these models are FAIR. He has worked in numerous projects in this area including more than fifteen EU projects, as well as assisting in the uptake of in silico methods for regulatory purposes.

Peter Ettmayer

Drug Discovery MythBusters

Peter Ettmayer is a synthetic organic chemist by training (Vienna University of Technology, Austria) and worked for more than 30 years in drug discovery. He started as a medicinal chemist at Novartis in 1991, and joined Boehringer-Ingelheim as a group leader in the Oncology Department in 2005. At BI Peter´s responsibilities span from lead identification, to NCE based external collaborations and high throughput biology. Since December 2020 he is responsible for the drug discovery sciences department in the TA oncology. Peter is the author of numerous publication and patents and his main research areas are in the areas of oncology and immunopathology covering many fields of medicinal chemistry, e.g. PPIs, kinase inhibitors, peptidomimetics, combinatorial chemistry, prodrugs and PROTACs.

Dušanka Janežič

ProBiS: Innovative Computational Tools for Protein Binding Site Prediction and Structure-Driven Drug Design

Dušanka Janežič is a Full Professor of Mathematics in Natural Sciences at the University of Primorska, Slovenia, renowned for her pioneering contributions to molecular modeling and drug design. She has authored two scientific books and over 130 original research papers and review articles, amassing more than 3,000 citations in the Web of Science database and holding an h-index of 25. From 2001 to 2014, she served as an Editor for the prestigious Journal of Chemical Information and Modeling (ACS). Her academic excellence has been widely recognized, including being named Ambassador in Science of the Republic of Slovenia in 1999 and receiving the Zois Award, Slovenia’s highest state honor for scientific achievements, in 2013 for her contributions to mathematics in natural sciences. Prof. Janežič has an esteemed international academic background, having been a Fulbright Scholar at the National Institutes of Health (Bethesda, USA) and a Deutscher Akademischer Austauschdienst (DAAD) Fellow at the Technical University of Munich (Germany). She is credited with founding the molecular modeling research field in Slovenia, and her research group ranks among the world's leading teams in the field. Her work has introduced novel approaches and concepts in molecular modeling, earning significant recognition in the scientific community. Her current research focuses on graph theory applications, protein-protein and protein-ligand binding site predictions, biomolecular simulations, and their impact on pharmaceutical research and drug development. Through her contributions, she has advanced the understanding of complex biological systems and helped shape modern drug discovery strategies.

Johannes Kirchmair

Methods and Strategies for Tackling Assay Interference Caused by Small Molecules

Johannes Kirchmair is Professor of Data-Driven Drug Discovery at the Department of Pharmaceutical Sciences of the University of Vienna. He heads the Christian Doppler Laboratory for Molecular Informatics in the Biosciences and leads the Computational Drug Discovery and Design Group (COMP3D). He also serves as an Associate Editor for the Journal of Chemical Information and Modeling. Johannes earned his PhD from the University of Innsbruck in 2007. His professional journey includes roles as an application scientist at Inte:Ligand GmbH (Vienna, 2007–2009) and as a postdoctoral researcher at BASF SE (Ludwigshafen, 2010), the University of Cambridge (2010–2013), and ETH Zurich (2013–2014). He has held junior and associate professorships at the University of Hamburg (2014–2018), the University of Bergen (2018–2019), and the University of Vienna (2020-2025).

Mireille Krier

A Molecular Modeling Smorgasbord

Mireille Krier graduated with a master degree in Chemøinformatics in 2002 and a Ph.D in Pharmaceutical Sciences in 2005, both from University of Strasbourg. After 13 years as a Molecular Designer, she switched to drug development for 4 years as the head of SMOLS x-ray laboratory & analytical method validation at Merck KGaA. Currently, she is the head of the European Application Science team at OpenEye, Cadence Molecular Sciences. Her group’s research interests focus on applying developed methods to current problems in both drug discovery and drug development.

Thierry Langer

Title to be announced

Prof. Langer holds an M.S. degree in Pharmacy and a Ph.D. in Pharmaceutical Chemistry from the University of Vienna, Austria. He began his academic 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. In 1993, he established the Computer Aided Molecular Design Group at Innsbruck University. In 1997, he was appointed Associate Professor of Pharmaceutical Chemistry, and served as Head of the Institute of Pharmaceutical Chemistry there in 1998 and 1999. In 2003 he founded, together with two colleagues, the company Inte:Ligand GmbH, an Austrian based privately held software development and consulting organization, in which he served as CEO from 2003 to 2008. In 2008, Prof. Langer was appointed CEO of Prestwick Chemical Inc., 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 research target sectors successfully progressed into pre-clinical and clinical development. In 2013, Prof. Langer was nominated Full Professor for Pharmaceutical Chemistry at University of Vienna, Austria, where since 2014 he also heads the Department of Pharmaceutical Chemistry at the Faculty of Life Sciences. Since March 2021, he heads the Department of Pharmaceutical Sciences, which has been created by merging all departments related to pharmaceutical research at University of Vienna, with a headcount of more than 250. His research interests range from medicinal chemistry, computer-assisted molecular design to pharmacophore elucidation as well as machine learning based molecular modeling techniques. His expertise and scientific work have culminated in more than 250 original articles, book chapters, and invited reviews (scholar.google.com: h-index 71, more than 16500 citations; Scopus: h-index 62, more than 11800 citations), several patents, and more than 350 lectures and poster presentations at scientific meetings.

Martin Lepšík

Semiempirical Quantum Mechanical Scoring in Structure-based Drug Design

Martin Lepšík is a senior researcher at the Institute of Organic Chemistry and Biochemistry (IOCB), Prague, Czech Republic. His scientific career is mainly focused on protein-ligand non-covalent interactions described by quantum chemistry (QM) and molecular dynamics methods. He has published 90 scientific papers, including 5 reviews and 3 book chapters, with more than 3,000 citations, 3 patents and an H-index of 34. In 2018, Martin Lepšík was awarded a two-year Marie-Sklodowska-Curie Individual Fellowship to work on multivalent lectin ligands and also became visiting researcher at the University of Leeds, U.K. Since 2014, he has been giving courses on various aspects of drug design at the Faculty of Science, Charles University, Prague and Palacky University, Olomouc. In recent years, Martin Lepšík has worked in the team at IOCB on the commercionalization of the QM scoring software prototype which has repeatedly been licensed non-exclusively to major U.S. and European pharmaceutical companies.

Matthias Rarey

Title to be announced

Matthias Rarey is a computer scientist (M.Sc. Paderborn, 1992; PhD Bonn, 1996; Habilitation Bonn, 2001) with a focus on Bio- and Cheminformatics. Prof. Rarey is a co-founder of the cheminformatics company BioSolveIT GmbH located in Sankt Augustin (2001). Since 2002, he heads the Center for Bioinformatics at the Universität Hamburg. His research group for Computational Molecular Design focuses on the development of new algorithms for problems occurring in molecular design, innovative approaches to cheminformatics and new molecular visualization techniques. From 2014 to 2023, Prof. Rarey was an Associate Editor of the Journal of Chemical Information and Modeling of the American Chemical Society. He is one of the spokespersons of the Helmholtz Data Science Graduate School DASHH (2018) in Hamburg. Furthermore he is member of the Research Advisory Board of the Fonds der Chemischen Industrie (FCI) since 2018 and member of the Advisory Board for Molecular and Cellular Structure (MCS) at EMBL-EBI since 2021. Moreover he is elected Chair of the Gordon Research Conference Computer-Aided Drug Design (CADD) in 2025. In 2005 he received the Corwin-Hansch-Award, in 2011 the ACS Emerging Tech Award, and in 2025 the Herman Skolnik Award of the ACS.

Klaus-Juergen Schleifer

Calcium Channel Inhibitors: Can small drugs and large toxins use the same principle?

Prof. Schleifer studied pharmacy at FU Berlin, completed his PhD in organic pharmaceutical chemistry, and prepared a Habilitation in computational chemistry. After several years as an assistant professor at Heinrich-Heine-University Düsseldorf, he transitioned from academia to industry. In 2001, he succeeded Prof. Hugo Kubinyi as head of Molecular Modeling at BASF, Ludwigshafen. Today, he leads the Molecular Design group in Research & Development of Crop Protection.

Hanoch Senderowitz

Title to be announced

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 of molecular 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.

Sergey Sosnin

Title to be announced

Sergey Sosnin is a postdoctoral researcher at the University of Vienna. His main research interest is deep learning for the exploration of chemical space: the creation of methods and tools for chemical space visualization and in silico prediction of biological activity and physico-chemical properties of small molecules.

Gerhard Wolber

Title to be announced

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).

Barbara Zdrazil

Title to be announced

Barbara Zdrazil is an accomplished expert in cheminformatics and computational drug discovery with nearly 20 years of experience. She earned her PhD in Pharmaceutical Chemistry from the University of Vienna in 2006 and completed postdoctoral research at the University of Düsseldorf. As a Group Leader at the University of Vienna, she achieved her Habilitation in Pharmacoinformatics in 2019. Since 2021, Dr. Zdrazil has been part of the European Bioinformatics Institute (EMBL-EBI), first as Safety Data Scientist and Consultant for Open Targets and, in 2022, became the ChEMBL Team Coordinator within the Chemical Biology Services Team. Dr. Zdrazil also serves as Co-Editor-in-Chief of the Journal of Cheminformatics, contributing her expertise to advancing the field of Cheminformatics.