Name: An Introduction to Chemoinformatics par Andrew R. Leach
SKU: 9781402013478
Price: 34.00 EUR
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An Introduction to Chemoinformatics Résumé

An Introduction to Chemoinformatics Andrew R. Leach

This book aims to provide an introduction to the major techniques of chemoinformatics. It is the first text written specifically for this field. The first part of the book deals with the representation of 2D and 3D molecular structures, the calculation of molecular descriptors and the construction of mathematical models. The second part describes other important topics including molecular similarity and diversity, the analysis of large data sets, virtual screening, and library design. Simple illustrative examples are used throughout to illustrate key concepts, supplemented with case studies from the literature.

An Introduction to Chemoinformatics Avis

_{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.}

_{Robert S. Pearlman, University of Texas at Austin.}

_{J.Am. Chem. Soc., Vol 126, No. 4, 2004.}

Sommaire

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.

Informations supplémentaires

Sku

GOR013117836

ISBN 13

9781402013478

ISBN 10

1402013477

Titre

An Introduction to Chemoinformatics Andrew R. Leach

Auteur

Andrew R. Leach

État

Occasion - Très bon état

Relié

Éditeur

Springer-Verlag New York Inc.

Année de publication

20030531

Nombre de pages

255

Prix

N/A

Note de couverture

La photo du livre est présentée à titre d'illustration uniquement. La reliure, la couverture ou l'édition réelle peuvent varier.

Note

Il s'agit d'un livre d'occasion - par conséquent, il a été lu par quelqu'un d'autre et il présente des signes d'usure et d'utilisation antérieure. Dans l'ensemble, nous nous attendons à ce qu'il soit en très bon état, mais si vous n'êtes pas entièrement satisfait, veuillez prendre contact avec nous.