Contemporary Computer-Assisted Approaches to Molecular Structure Elucidation

Antony J. Williams graduated with a BSc and PhD in chemistry from the University of Liverpool and University of London respectively. He subsequently became a Post-doctoral Fellow at the National Research Council in Ottawa and then an NMR Facility Director at the University of Ottawa. He has also worked as an NMR Technology Leader at Eastman-Kodak Company in Rochester and held a number of positions, including Chief Science Officer, at ACD/Labs. In 2007, he established ChemZoo, Inc and became host of ChemSpider, one of the primary internet portals for chemistry. ChemSpider was acquired by the Royal Society of Chemistry (RSC) in 2009 and Dr Williams is currently Vice-President of Strategic Development at the RSC. He presently holds an adjunct position at UNC-Chapel Hill and has been a member of the ACS since 1996. Dr Williams has written chapters for many books and contributed to over 100 peer reviewed papers and book chapters on NMR, predictive ADME methods, Internet-based tools, crowdsourcing, and database curation. He is an active blogger and participant in the Internet chemistry network. Professor Mikhail E. Elyashberg graduated from the Faculty of Physics at the University of Tomsk in Russia. He obtained a PhD from the Moscow Pedagogical University and DrChemSci from the Institute of Geochemistry and Analytical Chemistry at the Russian Academy of Sciences (GEOKHI RAS). He headed the Laboratory of Molecular Spectroscopy at the All-Russian Institute for Organic Synthesis in Moscow for twenty years and, since 1995, has been the leading researcher at GEOKHI RAS. In 2001, he became a Senior Scientist at Advanced Chemistry Development Ltd. (ACD) in Moscow. He belongs to one of four research groups who simultaneously started pioneering research on Computer Assisted Structure Elucidation (CASE) at the end of the 1960s. He developed the theory of spectral structural-group analysis based on mathematical logic and led the elaboration of three generations of the RASTR (STREC) system. The BRUKER commercial expert system X-PERT was developed under his leadership, and he is co-author of the ACD/Structure Elucidator. He is also involved in mathematical stereochemistry, NMR and IR spectrum calculations, the molecular design of high-energy hydrocarbons, and investigation of complex molecular systems. He is the author, or co-author, of more than 100 peer reviewed papers and three Russian language books on CASE systems. Professor Elyashberg is a Laureate of the State Prize of the Russian Federation, the highest scientific award in Russia. Kirill A. Blinov received his MSc in Chemistry from Moscow State University. He started working on Computer Assisted Structure Elucidation (CASE) systems in 1996 and is currently a senior scientist at Advanced Chemistry Development Inc. He is the primary architect of the ACD/Structure Elucidator software program and co-inventor of the indirect covariance processing algorithms used for the processing of 2D NMR spectroscopy data. His interests include the development of NMR prediction algorithms, especially those based on neural network approaches. He has authored, or co-authored, over 30 publications related to NMR prediction, structure elucidation, and NMR data processing.