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Author:   Andrew R. Leach ,  V.J. Gillet
Publisher:   Springer-Verlag New York Inc.
Imprint:   Springer-Verlag New York Inc.
Edition:   1st ed. 2003. 2nd printing 2007
Dimensions:   Width: 15.50cm , Height: 1.50cm , Length: 23.50cm
Weight:   0.454kg
ISBN:  

9781402062902

ISBN 10:   1402062907
Pages:   255
Publication Date:   04 September 2007
Audience:   College/higher education ,  Undergraduate
Format:   Paperback
Publisher's Status:   Active
Availability:   Awaiting stock  
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Table of Contents

Preface. Acknowledgements. 1: Representation and Manipulation of 2D Molecular Structures. 1. Introduction. 2. Computer Representations of Chemical Structures. 3. Structure Searching. 4. Substructure Searching. 5. Reaction Databases. 6. The Representation of Patents and Patent Databases. 7. Relational Database Systems. 8. Summary. 2: Representation and Manipulation of 3D Molecular Structures. 1. Introduction. 2. Experimental 3D databases. 3. 3D Pharmacophores. 4. Implementation of 3D database Searching. 5. Theoretical 3D Databases. 6. Methods to Derive 3D Pharmacophores. 7. Applications of 3D Pharmacophore Mapping and 3D Database Searching. 8. Summary. 3: Molecular Descriptors. 1. Introduction. 2. Descriptors Calculated from the 2D Structure. 3. Descriptors Based on 3D Representations. 4. Data Verification and Manipulation. 5. Summary. 4: Computational Models. 1. Introduction. 2. Historical Overview. 3. Deriving a QSAR Equation: Simple and Multiple Linear Regression. 4. Designing a QSAR 'Experiment'. 5. Principal Components Regression. 6. Partial Least Squares. 7. Molecular Field Analysis and Partial Least Squares. 8. Summary. 5: Similarity Methods. 1. Introduction. 2. Similarity Based on 2D Fingerprints. 3. Similarity Coefficients. 4. Other 2D Descriptor Methods. 5. 3D Similarity. 6. Summary. 6: Selecting Diverse SetsOf Compounds. 1. Introduction. 2. Cluster Analysis. 3. Dissimilarity-Based selection methods. 4. Cell-Based Methods. 5. Optimisation Methods. 6. Comparison and Evaluation of Selection Methods. 7. Summary. 7: Analysis of High-Throughput Screening Data. 1. Introduction. 2. Data Visualisation. 3. Data Mining Methods. 4. Summary. 8: Virtual Screening. 1. Introduction. 2. 'Drug-Likeness' and Compound Filters. 3. Structure-Based Virtual Screening. 4. The Prediction of ADMET Properties. 5. Summary. 9: Combinatorial Chemistry and Library Design. 1. Introduction. 2. Diverse and Focussed Libraries. 3. Library Enumeration. 4. Combinatorial Library Design Strategies. 5. Approaches to Product-Based Library Design. 6. Multiobjective Library Design. 7. Practical Examples of Library Design. 8. Summary. Appendix 1: Matrices, Eigenvectors and Eigenvalues. Appendix 2: Conformation, Energy Calculations and Energy Surfaces. Further Reading. References. Index.

Reviews

<p>This is a rather remarkable little book. Just as its title promises, it provides an introduction to a very wide variety of chemoinformatic and CADD topics. Allthough the book is written for beginning graduate students and advanced undergraduates, it could certainly provide a very helpful overview for professionals with no prior knowledge of the subject matter. <p>Robert S. Pearlman, University of Texas at Austin. <p>J.Am. Chem. Soc., Vol 126, No. 4, 2004.

Aus den Rezensionen: Erste Hilfe in der Chemoinformatik. ... Dieses 250-Seiten starke Einfuhrungswerk der Pioniere des Feldes enthalt 2-0- und 3-0-Darstellungen ebenso wie CADD und verschiedene Analysemoglichkeiten bei grossen Datenmengen ... (http://www.buchkatalog.de)

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