Main description:

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 Jurgen 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.

Contents:

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