Frontiers in Molecular Design and Chemical Information Science - Herman Skolnik Award Symposium 2015

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 asChair 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. Hisfocus 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. Jürgen 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.

• Preface 1. Frontiers in Molecular Design and Chemical Information Science: Introduction 2. Complexity and Heterogeneity of Data for Chemical Information Science 3. Exploring Molecular Promiscuity from a Ligand and Target Perspective 4. Network Variants for Analyzing Target-Ligand Interactions 5. Going Beyond R-Group Tables 6. Molecular Similarity Approaches in Chemoinformatics: Early History and Literature Status 7. Non-Specificity of Drug-Target Interactions - Consequences for Drug Discovery 8. Coping with Complexity in Ligand-Based De Novo Design 9. Soft Sensors: Chemoinformatic Model for Efficient Control and Operation in Chemical Plants 10. Data Visualization & Clustering: Generative Topographic Mapping Similarity Assessment Allied to Graph Theory Clustering 11. Generative Topographic Mapping Approach to Chemical Space Analysis 12. Visualization of a Multidimensional Descriptor Space 13. The Application of Cheminformatics in the Analysis of High-Throughput Screening Data 14. Steps Toward a Virtual Rat: Predictive Absorption, Distribution, Metabolism, and Toxicity Models 15. How Many Fingers Does a Compound Have? Molecular Similarity beyond Chemical Space 16. The Many Facets of Screening Library Design Editors' Biographies Indexes