This book is the first monograph that summarizes innovative applications of efficient chemoinformatics approaches towards the goal of screening large chemical libraries. The focus on virtual screening expands chemoinformatics beyond its traditional boundaries as a synthetic and data-analytical area of research towards its recognition as a predictive and decision support scientific discipline. The focus on extending the experiences accumulated in traditional areas of chemoinformatics research such as Quantitative Structure Activity Relationships (QSAR) or chemical similarity searching towards virtual screening make the theme of this monograph essential reading for researchers in the area of computer-aided drug discovery. However, due to its generic data-analytical focus there will be a growing application of chemoinformatics approaches in multiple areas of chemical and biological research such as synthesis planning, nanotechnology, proteomics, physical and analytical chemistry and chemical genomics.
Content:
• Front Matter
Preface
• Table of Contents
1. Fragment Descriptors in SAR/QSAR/QSPR Studies, Molecular Similarity Analysis and in Virtual Screening
2. Topological Pharmacophores
3. Pharmacophore-based Virtual Screening in Drug Discovery
4. Molecular Similarity Analysis in Virtual Screening
5. Molecular Field Topology Analysis in Drug Design and Virtual Screening
6. Probabilistic Approaches in Activity Prediction
7. Fragment-based De novo Design of Drug-like Molecules
8. Early ADME/T Predictions: Toy or Tool?
9. Compound Library Design - Principles and Applications
10. Integrated Chemo- and Bioinformatics Approaches to Virtual Screening
Subject Index