This book focuses on broadly defined areas of chemical information science-- with special emphasis on chemical informatics-- and computer-aided molecular design. The computational and cheminformatics methods discussed, and their application to drug discovery, are essential for sustaining a viable drug development pipeline. It is increasingly challenging to identify new chemical entities and the amount of money and time invested in research to develop a new drug has greatly increased over the past 50 years. The average time to take a drug from clinical testing to approval is currently 7.2 years. Therefore, the need to develop predictive computational techniques to drive research more efficiently to identify compounds and molecules, which have the greatest likelihood of being developed into successful drugs for a target, is of great significance. New methods such as high throughput screening (HTS) and techniques for the computational analysis of hits have contributed to improvements in drug discovery efficiency.
The SARMs developed by Jürgen and colleagues have enabled display of SAR data in a more transparent scaffold/functional SAR table. There are many tools and databases available for use in applied drug discovery techniques based on polypharmacology. The cheminformatics approaches and methodologies presented in this volume and at the Skolnik Award Symposium will pave the way for improved efficiency in drug discovery. The lectures and the chapters also reflect the various aspects of scientific enquiry and research interests of the 2015 Herman Skolnik award recipient.
Dr. Rachelle J. Bienstock received her BChE in chemical engineering from The Cooper Union School of Engineering (New York City) and her Ph.D. in chemistry from The University of Michigan (Ann Arbor. Michigan). She was a Welch Research Fellow at The University of Texas Southwestern Medical Center, prior to moving to the National Institute of Environmental Health Science (NIEHS), an NIH laboratory, in Research Triangle Park, North Carolina. She currently serves as Chair of the Division of Chemical Information of the American Chemical Society (ACS). Her research interests include cheminformatics, and computational and structure-based drug design methods.
Dr. Veerabahu Shanmugasundaram received a B.E.(Electrical & Electronics Engineering), M.Sc. (Chemistry from the Birla Institute of Technology & Sciences, Pilani, India and a Ph.D. (Medicinal Chemistry) from the State University of New York at Buffalo. He conducted post doctoral studies at Pharmacia & Upjohn in Kalamazoo, Michigan. He currently leads the Computational Analysis and Design Group at the Center of Chemistry Innovation and Excellence at Pfizer in Groton, Connecticut. His focus is on discovering and developing transformational medicines through the application of computational methods. His research interests span cheminformatics, computational chemistry, structural biology, and biophysics.
Dr. Jurgen Bajorath studied biochemistry at the Free University in West-Berlin, Germany, where he obtained his Ph.D. in 1988. He spent 17 years of his scientific career in the U.S., where he held positions in the pharmaceutical industry and academia. In 2004, he moved to the University of Bonn, Germany, where he currently is Professor and Chair of Life Science Informatics. He is also an Affiliate Professor in the Department of Biological Structure at the University of Washington, Seattle. His research interests include chemoinformatics, computational medicinal chemistry, and drug discovery.