Frontiers in Molecular Design and Chemical Information Science

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.