20th EuroQSAR: Understanding Chemical‐Biological Interactions
Vladimir Poroikov · Molecular Informatics · 2015
The 20th European Symposium on Quantitative Structure-Activity Relationships (20th EuroQSAR) took place in Saint-Petersburg, Russia on August 31st–September 4th 2014 (www.euroqsar2014.org). It was organized in the framework of EU-Russia Year of Science and was co-sponsored by the European Federation of Medicinal Chemistry and the Russian Ministry of Education and Science. The Symposium was attended by 271 participants from 38 countries around the world. Among them, 43 % were from academia, 27 from industry, and 30 % were students. An important part of the symposium EuroQSAR-2014 became the School for Young Russian Scientists on computer-aided drug design methods, which was held at the St. Petersburg State Chemical-Pharmaceutical Academy on 28–30 August 2014. School-seminar was attended by 124 scientists and students from different regions of Russia, and also from Armenia and Belarus. During the five days of the 20th EuroQSAR Symposium the latest advances in QSAR and related fields were presented and discussed. Fifty years before, in 1964 Corwin Hansch and Toshio Fujita published in JACS their famous report “Rho sigma pi analysis. A method for the correlation of biological activity and chemical structure”. According to July 2014 Web of Science search, this first report regarding the general ligand-based drug design approach has been cited 2008 times! Moreover, current PubMed search points toward over 170 thousand (Q)SAR-related papers published by thousands of enthusiastic researchers during the past fifty years. Extensive studies of 3D protein structures, development of computational techniques and methods created the basis for molecular modeling that provide the mechanistic interpretation of ligand-target interaction. Today ligand-based, target-based and combined drug design methods are widely used in search and optimization of new lead compounds with improved pharmacodynamic and pharmacokinetic characteristics. The progress of high-throughput postgenomic technologies has led to better understanding of human disorders at the molecular level. Achievements in synthetic organic chemistry have provided a lot of “chemical probes” for studying biological processes in normal and pathological states. Current knowledge suggests that the majority of biologically active compounds interact with multiple molecular targets exhibiting pleiotropic pharmacological actions. Moreover, due to the complex signal transduction processes in cell, interaction with a particular target not always leads to the desirable effect; therefore, we need to study the integrative approaches of “Networks Pharmacology”, “Chemogenomics”, “Chemical Biology”. With its general theme of “Understanding Chemical-Biological Interactions”, the 2014 EuroQSAR symposium not only followed the tradition of previous events in presenting latest trends in QSAR and molecular modeling, but it also explored new grounds, such as representation, visualization and navigation of chemical-biological space, chemo- and bioinformatics approaches to multi-target (Q)SAR, modeling of protein-ligand interactions, computational toxicology in drug and chemical safety assessment, translational bioinformatics, and emerging QSAR and modeling methods. Finally, EuroQSAR 2014 included the Corwin Hansch honored session devoted to grand challenges for QSAR, and conducted as round table on (Q)SAR related European initiatives as well as a special session dedicated to the hot topics on modern techniques in computer-aided drug discovery. In this regard, the 20th EuroQSAR Symposium was both timely and informative. New ideas, new methodologies and new ways of thinking about problems were discussed and debated. This special issue of Molecular Informatics hosts selected papers presented at the Symposium and offers a good representative sample of current trends in the QSAR and related fields. For over thirty years Molecular Informatics, the European-based, international journal published by Wiley-VCH (Weinheim, Germany), provides essential support to people working in the QSAR/informatics field. The progress of the journal was accomplished simultaneously with evolution of the research area. This is reflected by the changing of the journal’s title, formerly Quantitative Structure-Activity Relationships, later QSAR and Combinatorial Science, and now Molecular Informatics. I sincerely thank Wiley-VCH and Prof. Gerhard Ecker (University of Vienna), one of the four editors of Molecular Informatics, to dedicate a special issue to the 20th EuroQSAR Symposium. Please, enjoy reading this issue, and see you at the 21th EuroQSAR Symposium in Verona, Italy on September 4th–8th 2016 (www.euroqsar2016.org). 1 Vladimir Poroikov Department for Bioinformatics Institute of Biomedical Chemistry 10/8 Pogodinskaya Street 111121 Moscow, Russia