Virtual Screening

Preface
 
PART I: Principles
 
VIRTUAL SCREENING OF CHEMICAL SPACE: FROM GENERIC COMPOUND COLLECTIONS TO TAILORED SCREENING LIBRARIES
Introduction
Concepts of Chemical Space
Concepts of Druglikeness and Leadlikeness
Diversity-Based Libraries
Focused Libraries
Virtual Combinatorial Libraries and Fragment Spaces
Databases of Chemical and Biological Information
Conclusions and Outlook
Glossary
 
PREPARING AND FILTERING COMPOUND DATABASES FOR VIRTUAL AND EXPERIMENTAL SCREENING
Introduction
Ligand Databases
Considering Physicochemical Properties
Undesirables
Property-Based Filtering for Selected Targets
Summary
 
LIGAND-BASED VIRTUAL SCREENING
Introduction
Descriptors
Search Databases and Queries
Virtual Screening Techniques
Conclusions
 
THE BASIS FOR TARGET-BASED VIRTUAL SCREENING: PROTEIN STRUCTURES
Introduction
Selecting a Protein Structure for Virtual Screening
Setting Up a Protein Model for vHTS
Summary
Glossary of Crystallographic Terms
 
PHARMACOPHORE MODELS FOR VIRTUAL SCREENING
Introduction
Compilation of Compounds
Pharmacophore Model Generation
Validation of Pharmacophore Models
Pharmacophore-Based Screening
Postprocessing of Pharmacophore-Based Screening Hits
Pharmacophore-Based Parallel Screening
Application Examples for Synthetic Compound Screening
Application Examples for Natural Product Screening
Conclusions
 
DOCKING METHODS FOR VIRTUAL SCREENING: PRINCIPLES AND RECENT ADVANCES
Principles of Molecular Docking
Docking-Based Virtual Screening Flowchart
Recent Advances in Docking-Based VS Methods
Future Trends in Docking
 
PART II: Challenges
 
THE CHALLENGE OF AFFINITY PREDICTION: SCORING FUNCTIONS FOR STRUCTURE-BASED VIRTUAL SCREENING
Introduction
Physicochemical Basis of Protein-Ligand Recognition
Classes of Scoring Functions
Interesting New Approaches to Scoring Functions
Comparative Assessment of Scoring Functions
Tailoring Scoring Strategies in

Christoph Sotriffer is Professor for Pharmaceutical Chemistry at the University ofWürzburg, Germany. He graduated as a chemist from the University of Innsbruck, Austria, where he obtained his PhD in 1999. After conducting postdoctoral research at the University of California, San Diego, USA, and the University of Marburg, Germany, he moved to the University ofWürzburg in 2006, where he has built a research group for computational medicinal chemistry. Besides structure-based drug design and virtual screening, his prime scientific interest is the computational analysis and prediction of protein-ligand interactions. His work was awarded by the Austrian Chemical Society GÖCH in 2005
and the German Chemical and Pharmaceutical Societies GDCh and DPhG in 2007.

"Virtual Screening is a comprehensive and up-to-date overview, this is both a desktop reference and practical guide for virtual screening applications in drug discovery". (Laboratory Journal, 18 January 2011)

"Although mediocre quality and inconsistency of some of the figures and chemical structure drawings curbed my enthusiasm, I emphatically recommend this book to anyone who is avid of learning (more) about the current and future "state-of-the-science" in virtual screening." (Molecular Informatics, 2011)
"The book is well suited both for all practitioners in medicinal chemistry and for graduate students who want to learn how to apply virtual screening methodology." (International Journal Bioautomation, 2011)

"All scientists interested in the field will have an interest in reading it, whether for the bibliographic contents,
examples cited or principles broached. Students will find out "how to do it", whatever their intent is, which will
make this volume a useful handbook. No need to be an expert in the field or a computer specialist to give it a try." (ChemMedChem, 2011)

"This comprehensive and up-to-date review of the basic concepts and tools for virtual screening applications in drug discovery is part of the Methods and Principles in Medicinal Chemistry series, which has been a crucial source of information for medicinal chemists from both academia and pharmaceutical companies since 1993." (Doody s, 30 September 2011)

"Virtual Screening is a comprehensive and up-to-date overview, this is both a desktop reference and practical guide for virtual screening applications in drug discovery". (Laboratory Journal, 18 January 2011)