Speakers

Stefano Alcaro is Full Professor in medicinal chemistry at the Department of Health Sciences, University “Magna Græcia” of Catanzaro (UMG), Italy. He graduated Magna Cum Laude in pharmaceutical chemistry and technology in 1990 and obtained a PhD in pharmacology later at Sapienza University of Rome. In 1994 he got a PostDoc position at the Columbia University, (NYC, USA) under the supervision of Prof. Still, and in 1996 he held the position of researcher at the University of Magna Græcia, where he established the Computational Chemistry Lab (CCLab). From 2002, he fulfilled the role of Associate Professor in medicinal chemistry at the UMG, until he was appointed as Full Professor in 2011. Prof. Alcaro is also the coordinator of the Doctoral Programme in Life Sciences at the same University, and president of the COST Action “MuTaLig CA15135”. His research topics focus on the development of molecular modeling tools aimed at discovering new drug candidates, in particular those endowed with anticancer, antiviral, and multitargeted activities. Up to 2022, Prof. Alcaro is (co)author of 258 scientific papers published in peer-reviewed international Journals, with an H-index equal to 47.

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.

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.

Gerhard Hessler pursued his chemistry studies at the Technische Hochschule Darmstadt, Germany, and the Technical University Munich, Germany. He earned his Ph.D. in chemistry in 1997 from the Technical University of Munich under the supervision of Prof. Dr. Horst Kessler. His doctoral research focused on NMR-based conformational analysis of biologically active peptides and oligonucleotides. Following his academic work, Gerhard Hessler spent four years in the computational chemistry group of Central Research at Bayer AG, Leverkusen. In 2001, he transitioned to Aventis Pharma Deutschland GmbH (now Sanofi) in Frankfurt as a computational chemist, and has held various leadership positions in computational chemistry, structural biology, and drug design. Currently, Dr. Hessler is Head of Synthetic Molecular Design at Sanofi since 2017. In this role, he leads a team of computational and medicinal chemists, driving the successful identification of leads and clinical candidates for small molecules and peptides. Throughout his industrial career, Dr. Hessler has focused on applying ligand- and structure-based design techniques to drug development, particularly in the areas of cardiovascular diseases, diabetes, and immunology.

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 directed 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 II in CADD. His main interests are in computational drug discovery, including screening deck enhancement, FBLD, virtual screening and hit-to-lead/lead optimization.

Since 1990 Bill Jorgensen has been on the faculty at Yale, where he is the Sterling Professor of Chemistry. Bill’s research has covered both computation and experiment. He has combined quantum, statistical, and molecular mechanics to model chemistry in solution. He has been a leader in computational studies of organic and enzymatic reactions in solution, molecular recognition, protein-ligand binding, and molecular properties. His OPLS force fields and TIPnP water models are widely used. Bill’s research group has also pursued de novo drug design, synthesis, and protein crystallography, particularly for anti-infective, anti-proliferative, and anti-inflammatory agents. He pioneered the use of free-energy perturbation calculations for widespread applications including efficient drug lead optimization. 

Among honors, Bill has received the ACS Award for Computers in Chemical and Pharmaceutical Research, the ACS Hildebrand Award, AAAS and ACS Fellowships, the ISQBP Award in Computational Biology, the Sato International Award from the Pharmaceutical Society of Japan, the Tetrahedron Prize, and the Arthur C. Cope Award. He has been elected to membership in the International Academy of Quantum Molecular Science, American Academy of Arts & Sciences, and US National Academy of Sciences. He was the Editor of the ACS Journal of Chemical Information and Modeling during 2004-2013 and the Journal of Chemical Theory and Computation from its founding in 2005 through 2021.

Federica Moraca is an Associate Professor of Medicinal Chemistry in the Department of Pharmacy at the University of Naples “Federico II”, where she currently heads the Molecular Modelling Laboratory of Biological Simulations and Drug Discovery (BioSimDD Lab). She graduated from University “Magna Græcia” of Catanzaro the in 2010 and received her PhD in Pharmaceutical Science from the same institution in 2014. During her PhD, she spent a year working with Prof. Michele Parrinello’s research group at the Department of Chemistry and Applied Biosciences at ETH Zurich in Lugano. There, she focused on enhanced sampling methods applied for the accurate calculation of the absolute protein/DNA–ligand binding free energy using funnel metadynamics. Following her PhD, she has been awarded with the “Paul Ehrlich MedChem Euro-PhD” for her thesis work. She then worked as a postdoctoral researcher in Prof. Stefano Alcaro’s research group, focusing on all-atom molecular dynamics simulations, ligand- and structure-based pharmacophore models, and virtual screening techniques for drug-discovery and repurposing. In 2018, she moved to the Department of Pharmacy at the University of Naples “Federico II” first as short-term researcher and then as tenure-track researcher. Since 2018, she has also been a co-founder of the academic spin-off Net4Science, established with the Medicinal Chemistry group at the University “Magna Græcia” of Catanzaro, aimed on developing and repositioning bioactive compounds through multi-target approaches. She has also participated in projects stemming from the National Recovery and Resilience Plan (NRRP) of the National RNA & Gene Therapy Centre and she was also a Principal Investigator of the ONFOODS Extended Partnership. A central focus of her research is the study of ligand/target recognition mechanisms and the modulation of receptor response through enhanced sampling methods, with the aim of providing crucial insights into their mechanism of action and developing new molecular entities with potential anti-tumour activity.

Ugo Perricone graduated in Pharmaceutical Chemistry and Technology at the University of Palermo, completing his studies, first with a specialisation in mass spectrometry and then with a Ph.D. in Molecular and Biomolecular Sciences. During his doctorate he attended the University of Vienna, under the guidance of Prof. Thierry Langer, where he carried out studies aimed at the development of dynamic pharmacophores to be used in the processes of molecular virtual screening. Before starting PhD programme, he has worked in the field of project and quality management applied to the improvement of chemical processes. In 2016 he was selected by the Fondazione Ri.MED and included in the Drug Design team. From 2018, he is the Principal Scientist of the Molecular Informatics group and of the compound management facility. He is specialised in the use of chemoinformatics to characterise small molecules and molecular modelling to simulate the drug-receptor interaction. In the last years Ugo has focused his main interest in the application of AI in chemoinformatics to characterise and study the role of xenobiotics in human health.

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.

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.