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. 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 is a recognized leader in cheminformatics with over 20 years of experience in the pharmaceutical industry. He is the author of 140 scientific publications and the inventor of several cheminformatics methods and algorithms that have become industry standards.
He earned his PhD in organic chemistry from the University of Bratislava and began his industrial career at Ciba-Geigy in Basel as a molecular modeler. He later joined Novartis, where he served as Head of Cheminformatics, leading the development of innovative cheminformatics methodologies and web-based tools to support medicinal chemistry research across the organization.
Peter has published over 140 peer-reviewed papers, cited more than 15,000 times, spanning the fields of cheminformatics and computational chemistry. His most notable contributions include development of algorithms for the fast calculation of polar surface area and the synthetic accessibility score - both widely adopted and regarded as industry standards.
His current research interests focus on analysis and visualization of chemical space, bioisosteric design, and the development of interactive tools for medicinal chemists. He is actively creating freely accessible web-based resources for the global cheminformatics and medicinal chemistry community, available at https://ertlmolecular.com.
Dr. Aleksey Gerasyuto
Aleksey Gerasyuto is a medicinal chemistry leader with deep expertise in computationally driven drug discovery. He champions “Predict-First” approach, integrating modern physics-based and AI/ML methods to accelerate and guide medicinal chemistry campaigns.
At Schrödinger, Aleksey leads the Medicinal Chemistry, CMC and Toxicology teams, and co-leads the strategic oversight and execution of the company's proprietary and collaborative Discovery portfolio. Prior to joining Schrödinger, Aleksey held roles of increasing responsibilities at PTC Therapeutics, where he led and contributed to programs in RNA splicing, antibacterial discovery and oncology.
His work has contributed to the discovery of multiple clinical candidates, including: PTC518 for Huntington’s disease (Phase 2), MORF-057 for IBD (Phase 2), SGR-3515 for solid tumors (Phase 1), LOXO-783 for breast cancer and other tumors (Phase 1)
Aleksey earned his Ph.D. from the University of Wisconsin–Madison and his B.S./M.S. from the Higher Chemical College of the RAS.
Prof. John F. Hartwig
John Hartwig is currently the Dow Chair in Sustainable Chemistry at the University of California, Berkeley, after holding the Henry Rapoport Chair in Organic Chemistry his previous time at Berkeley. His research focuses on the discovery, development and mechanistic analysis of new reactions catalyzed by transition metal complexes, and he is well known for contributions to widely practiced cross-coupling chemistry that form aryl and allyl amines, ethers, sulfides, and carbonyl compounds, for hydroaminations of alkenes, for the discovery of practical C-H bond functionalization reactions of small molecules and of polyolefins and for creating artificial enzymes that enable laboratory chemistry to occur inside a protein, inside whole cells, and even inside biosynthetic pathways. On each of these topics, he has conducted detailed mechanistic analysis and revealed new elementary reactions of organotransition metal complexes. For this work, he has received the A.C. Cope Award, the ACS award in Organometallic Chemistry, the H.C. Brown Award for Synthetic Methods, the Wolf Prize in Chemistry, and the BBVA Foundation Award in the Basic Sciences, among other recognitions. He was elected to the National Academy of Sciences in 2012 and the American Academy of Arts and Sciences in 2015. He is the author of the textbook “Organotransition Metal Chemistry: From Bonding to Catalysis.”
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.
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.
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.
Dr. Emilia Neuwirt
Dr. dipl. pharm. Emilia Neuwirt (CEO, co-founder EMUNO Therapeutics GmbH) is an approbated pharmacist with more than 10 years of practical experience in public and hospital-associated pharmacies, as well as a strong research background with specialisation in immuno-pharmacology and early-stage drug development. This provides her with a comprehensive understanding of pharmaceutical practices in different settings. Emilia studied pharmacy in Freiburg and obtained a postgraduate diploma in pharmaceutical sciences at ETH Zurich, followed by a PhD in innate immunity and metabolism at the University of Freiburg, where she graduated summa cum laude. In 2024, she co-founded EMUNO Therapeutics and currently functions as CEO of the company. EMUNO develops new drugs to control immunity, treat diseases, and enhance human health and wellbeing. The start-up received a prestigious EIC Transition Grant from the European Innovation Council for the preclinical development of their first product.
Dr. Marc Nicklaus
Marc Nicklaus spent more than 35 years at the US National Cancer Institute (NCI), National Institutes of Health (NIH), where he headed the Computer-Aided Drug Design (CADD) Group since the early 2000s. In this position, he did research to increase the understanding of drugs’ and potential drug molecules’ properties and interactions with biomacromolecules at the basic science level, improved the chemoinformatics “infrastructure” for the drug discovery and development process at NIH and worldwide, including via the widely used "cactus" web server, and employed CADD resources in NCI projects against molecular targets relevant for the fight against cancer, HIV/AIDS, COVID-19, and other diseases. In an international collaboration, he created the Synthetically Accessible Virtual Inventory (SAVI) of >1 billion easily synthesizable molecules for drug design. He joined the company Actyon Discovery, Inc. (Actyon) as a co-founder and its Chief Scientific Officer in 2025. In this role, he provides scientific guidance for, and crucial contributions to, Actyon’s FreeRingSpace™ Platform, which aims at the development of new drugs based on novel scaffolds from unexplored chemistry.
Prof. Nathaniel Martin
Professor Nathaniel Martin obtained his PhD degree from the University of Alberta in 2004 and subsequently performed postdoctoral studies at the University of California Berkeley. In 2007 Prof. Martin established his independent research group at Utrecht University (The Netherlands) and in 2018 moved to Leiden University where he is currently Chair of Biological Chemistry. The Martin research group works on developing molecular strategies to address antibiotic resistance (www.martinlab.nl). With a firm foundation in bioorganic and medicinal chemistry, the approaches used by the Martin lab include the design and (semi)synthesis of new antibiotics as well as developing small molecule inhibitors of different resistance mechanisms. To date, Prof. Martin has published >150 research papers and is named inventor on 12 patents. Prof. Martin is also co-founder of two Leiden University spinout companies with one focused on developing novel antibiotics to combat bacterial infections and the other aimed at developing innovative treatments for cardiometabolic disease. Prof. Martin is also an associate editor for the Journal of Medicinal Chemistry, where he oversees submissions on infectious disease.
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.
Dr. Luc Van Hijfte
Dr Van Hijfte holds a PhD degree in Chemistry from Gent University (1984, Belgium) and finalized his academic training by post-doctoral stay at UCSB. He started his industrial career at Merrell Dow in 1986 in Strasbourg, France, where he progressed to head of the medicinal chemistry whilst the site had become part of Sanofi in 1998. In 2002 he moved to Janssen, J&J, first as Research Director of the R&D site in Val de Reuil, France, before taking on the role of Senior Director, Head of Medicinal Chemistry EU, at Janssen Research & Development. He was privileged to contribute to several successful projects, with numerous programs entering into clinical development in the areas of neurosciences, oncology, and infectious diseases. In 2012 Dr Van Hijfte became CSO of NovAliX, Illkirch, France, before moving in 2017 to Symeres, where he oversaw all activities related to integrated drug discovery. Recently, he turned to a consultancy activites though his company LUVAH Consulting, where he is currently engaged in activities for NovAliX as Senior Advisor for drug discovery, and for Phytodia, a Strasbourg based company valorizing scientifically plant extracts for cosmetics and nutraceutics. as the president.
Dr Van Hijfte has been the president of the TechnoPole Chimie-Biologie-Sante in 2004-2012, Vice-President of the French Medicinal Chemistry Society (SCT) in 2015-16, President of the SCT 2017-18, and is currently president of the EFMC. He has been elected and named member of the “Académie Nationale de Pharmacie” in France, for his multiple contributions to pharmaceutical developments.
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.
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.
Dr. Alexander Weber
Alexander Weber received his PhD in Pharmaceutical Chemistry from the University of Marburg in the group of Prof. Klebe combining 3D QSAR models with docking tools. After his PhD he started his industrial career at Altana Pharma (Constance, Germany) in 2004 and moved to Boehringer Ingelheim (Biberach, Germany) in 2008. In his experience of over 20 years in drug discovery he supported several projects in different therapeutic areas starting from the identification of hits up to the optimization of candidates. During this time, he applied and co-developed many internal tools in the field of cheminformatics and molecular modeling. One of his main interests is the generation of virtual libraries and the development of workflows and tools to screen and navigate in such ultra large chemical spaces.
Olexandr Isayev
Laszlo Kurti
Paul Richardson
Joel Smith
Sergiy Tyukhtenko
