Keynote Speakers
Prof. Phil S. Baran
Through his research, Phil Baran, PhD, explores Organic synthesis, one of the great branches of Chemistry that has had a profound impact on the betterment and advancement of civilization. In its most modern manifestations, it renders the dream of alchemy (turning something worthless into something valuable) a reality. It places the practitioner into the role of artist, engineer, and astronaut. Baran’s research finds new ways to circumvent the bottlenecks of sustainable, scalable synthesis that allow organic molecules to be more rapidly transformed into viable therapies. The chemical products developed in his lab have shown major utility in a multitude of disease areas and his methods are widely used in pharmaceutical, agrochemical, and materials science sectors. Baran received a BS from New York University and a PhD from Scripps Research. He was a postdoctoral fellow at Harvard University before returning to Scripps Research as a faculty member. The mission of his laboratory is to simplify the practice of synthesis and, in doing so, educate students and postdoctoral scholars at the intersection of fundamental organic chemistry and translational science.
Baran has educated hundreds of scientists over the years, co-founded numerous companies (Sirenas, Vividion, Elsie, and several others in stealth) based on his lab’s research and is the recipient of a notable list of awards and honors that recognize the impact of his research. These include the Danisco Foundation Science Excellence Award, the Manchot Research Professorship Award, the Emanuel Merck Lectureship, the ACS Elias J. Corey Award, the Blavatnik National Laureate in Chemistry Award and a MacArthur Fellowship. Baran is also an elected member of the National Academy of Sciences, the American Academy of Arts and Sciences and a Fellow of the Royal Society of Chemistry.
Prof. Vsevolod Katritch
Dr. Vsevolod “Seva” Katritch received his BSc and PhD in biophysics and molecular biology from MIPT, followed by postdoctoral training at Rutgers University and The Scripps Research Institute. He served as a director of computational chemistry at SIGA Technologies and research faculty at the University of California, San Diego, and the Scripps Research Institute. Joining USC in 2015, he holds the position of Professor of Quantitative and Computational Biology, Chemistry, and Pharmacology, and serves as a founding director of the Center for New Technologies in Drug Discovery and Development (CNT3D).
Dr. Katritch's research interests are focused on deciphering atomistic details of function and pharmacology of clinically relevant protein targets, primarily membrane proteins such as G protein-coupled receptors (GPCRs). He develops new AI- and physics-based technologies to facilitate discovery of new ligands and potential drugs for challenging targets, exploring giga- and terra-scale chemical spaces like Enamine REAL and xREAL. His work has led to 12 patent applications, four ongoing NIH-funded preclinical drug development programs, and more than 150 papers, including the V-SYNTHES approach to chemical space screening and a seminal review on computer-driven drug discovery, both published in Nature. He is named among Web of Science's (Clarivate) Highly Cited Researchers in two categories: pharmacology/toxicology and biology/biochemistry.
Prof. Dima Kozakov
Dima Kozakov holds the W. A. "Tex" Moncrief, Jr. Chair in Computational Life Sciences and Biology with a joint appointment between the Department of Molecular Biosciences and the Oden Institute, and leads a Center focused on AI/Physics in Drug Discovery. His research team is at the forefront of developing a new generation of computational tools that are transforming drug design.
Kozakov integrates physics, artificial intelligence and computational biology to help explain the mechanisms of disease at the molecular level, allowing for better prediction of the effects of therapeutic compounds on healthy and diseased cells. Software developed by his research lab is utililzed by major pharmaceutical companies worldwide. He earned his PhD in biomedical engineering from Boston University.
Prof. Matthias Rarey
Prof. Dr. Matthias Rarey heads the Center for Bioinformatics at the University of Hamburg, Germany. He is a computer scientist (MSc Paderborn, 1992, PhD Bonn, 1996) with a focus on Bio- and Cheminformatics. 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.
Prof. Rarey is a co-founder of the cheminformatics company BioSolveIT GmbH located in Sankt Augustin, Germany.
He has received a number of scientific awards, most recently the Herman Skolnik Award 2025 for his significant contributions to the development of fundamental algorithms in the field of cheminformatics, as well as his efforts to serve as a bridge between academia and industry.
Prof. Brian Shoichet
Brian Shoichet received his BSc in Chemistry from MIT (1985) and his PhD in molecular docking with Tack Kuntz at UCSF (1991). He did postdoctoral research in protein biophysics with Brian Matthews at Institute of Molecular Biology in Eugene before joining the faculty in the Pharmacology department at Northwestern University in Chicago (1996). He returned to UCSF in 2003, where he is now a professor of Pharmaceutical Chemistry.
The Shoichet lab develops new molecular docking and chemoinformatics methods that are tested in experimental model systems and applied to targets of active biological interest, often GPCRs. A recent interest is exploiting the 100,000-fold expansion of accessible chemical space for ligand discovery and understanding its theoretical basis.
Prof. Alexandre Varnek
Alexandre Varnek is a full professor in theoretical chemistry, former head of the Laboratory of Chemoinformatics and the director of the MSc program in chemoinformatics at the University of Strasbourg. He is a head of the Chemoinformatics group at the ICReDD, Hokkaido University (Japan). He published several books and > 300 research articles and book chapters and delivered > 100 lectures at national and international schools and meetings. He is an Editor-in Chief of the journal “Molecular Informatics (WILEY). He is recipient of the Herman Skolnik Award of American Chemical Society for outstanding achievements in chemoinformatics. His research focuses on chemoinformatics and molecular modeling.
Prof. Herbert Waldmann
Herbert Waldmann studied chemistry at the University of Mainz where he received his PhD in organic chemistry under the guidance of Horst Kunz. After a postdoctoral appointment with George Whitesides at Harvard University and habilitation at the University of Mainz he held an Associate Professorship in Karlsruhe. In 1999 he was appointed Director at the Max Planck Institute of Molecular Physiology Dortmund and Professor of Biochemistry at TU Dortmund University. His research interests lie in the design, synthesis and biological evaluation of novel biologically active compounds. He has developed the Biology Oriented Synthesis (BIOS) concept and the Pseudo-Natural Product (PNP) principle which take inspiration from natural product structure for compound discovery.
He has been the recipient of the Otto-Bayer-Award, the Max Bergmann Medal, the Josef Rudinger Award of the European Peptide Society, the Hans-Herloff Inhoffen-Medal, the Emil-Fischer-Medal, the Liebig Denkmünze, the Richard-Willstätter Prize, the Otto Hahn Prize, the Paul Karrer Medal, the Yamada-Koga Prize and the Nauta Award of the EFMC for Medicinal Chemisty and Chemical Biology. He is a Member of „Deutsche Akademie der Naturforscher Leopoldina, Halle/Saale“ and a Fellow of the Royal Society of Chemistry. In 2014 he received the Honorary Doctorate (Dr. h. c.) bestowed by Leiden University, NL.
Prof. Gerhard Wagner
Gerhard Wagner is the Elkan R. Blout Professor of Biological Chemistry and Molecular Pharmacology of Harvard Medical School in Boston, MA. He is known for his innovative use of nuclearmagnetic resonance (NMR) spectroscopy for studying protein structure, dynamics, function and interactions. His research interests include mechanisms of translation initiation, T-cell biology and functions of membrane proteins in their native environments as mimicked with phospholipid nanodiscs. Recently, his lab showed that malignant tumor cells are enclosed in a second membrane outside the plasma membrane, which plays important roles in malignancies and opens new avenues for understanding cancer mechanisms, diagnosis, imaging, and therapy. Through his research and mentorship, Dr. Wagner continues to inspire the next generation of scientists in the fields of molecular biology and biophysics.
Speakers
Prof. Jens Carlsson
Jens Carlsson is a Professor of Computational Biochemistry at Uppsala University (Sweden), where his group uses computational models to study protein function and develop strategies for structure-based drug design. His research primarily focuses on G protein-coupled receptors (GPCRs) and enzymes involved in cancer and viral infections. The Carlsson group investigates the molecular mechanisms of GPCR signaling and designs ligands for novel drug targets using a combination of techniques, including molecular dynamics simulations, molecular docking screens, and machine learning. These research projects are often carried out in close collaboration with experimental groups, with the goal of contributing to the development of novel therapeutics.
Dr. Peter Ertl
Peter Ertl received his PhD in organic chemistry from the University of Bratislava. He began his industry career at Ciba-Geigy in Basel as a molecular modeller and later became Head of Cheminformatics at Novartis. In this role he led the development of cheminformatics methods and web-based tools to support medicinal chemists.
He is the author of over 130 scientific publications with more than 15,000 citations across all areas of cheminformatics and computational chemistry. His contributions include widely adopted algorithms such as the fast calculation of polar surface area and the synthetic accessibility score, now considered industry standards.
Peter’s research focuses on analysis and visualization of chemical space, bioisosteric design, and interactive tools for medicinal chemists. He is currently developing freely accessible web tools for the global cheminformatics and medicinal chemistry community, available at https://ertlmolecular.com.
Prof. John Irwin
John Irwin is an adjunct professor in the Department of Pharmaceutical Chemistry at the University of California San Francisco, where he has been most of the time since 2003. He received his PhD with Jack Dunitz at ETH Zurich in 1991 and has worked at the MRC LMB, EMBL-EBI, Northwestern University, and the University of Toronto. His research focuses on developing computational tools and databases for ligand discovery, including the ZINC database, the DOCK program, and other tools at docking.org.
Dr. Christian Lemmen
Christian received his PhD in computer science from the University of Bonn for his work on the FlexS system for the automated superposition of small molecules. In 1999, he began his industry career as a Senior Research Scientist at the biotech company CombiChem in Palo Alto, CA. Later, this biotech became part of DuPont Pharmaceuticals and moved to San Francisco. In 2001, he returned to Germany and co-founded BioSolveIT. Dr. Lemmen’s vision is to revolutionize the drug-discovery process by empowering every chemist with the best algorithms wrapped inside the most intuitive user-interfaces.
