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BL
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| Record Number
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846443
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| Main Entry
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Dastmalchi, Siavoush
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| Title & Author
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Quantitative Structure Activity Relationship : : a Practical Approach /\ Siavoush Dastmalchi, Maryam Hamzeh-Mivehroud, Babak Sokouti.
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| Edition Statement
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First edition.
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| Publication Statement
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Boca Raton, FL :: CRC Press,, 2018.
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| Page. NO
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1 online resource :: text file, PDF
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| ISBN
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0815362099
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: 1351113054
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: 1351113062
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: 1351113070
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: 9780815362098
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: 9781351113052
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: 9781351113069
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: 9781351113076
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| Bibliographies/Indexes
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Includes bibliographical references and index.
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| Contents
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Cover; Half Title; Title Page; Copyright Page; Table of Contents; Foreword; Preface; Authors; Chapter 1 QSAR at a Glance; Chapter 2 Database and Dataset; 2.1 Introduction; 2.2 Data Sources; 2.2.1 Database Servers; 2.2.2 Data Handling; Chapter 3 Molecular Descriptors; 3.1 Introduction; 3.2 Molecular Descriptors; 3.2.1 Whole Molecule Descriptors; 3.2.2 Fragment-Based Molecular Descriptors; 3.2.3 Dimensionality in Molecular Descriptors; 3.3 Software for Generation of Molecular Descriptors; 3.4 Limitations and Challenges; Chapter 4 Descriptor Selection; 4.1 Introduction
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4.2 Preprocessing of Molecular Descriptors4.2.1 Scaling; 4.2.2 Collinearity; 4.2.3 Train and Test Sets Division; 4.3 Descriptor Selection; 4.3.1 Methods and Algorithms; 4.3.1.1 Filter-Based Methods; 4.3.1.2 Wrapper-Based Methods; 4.3.1.3 Hybrid Methods; 4.4 Software and Tools; 4.5 Limitations and Challenges; Chapter 5 Model Building; 5.1 Introduction; 5.2 Linear Models; 5.2.1 Multiple Linear Regression; 5.2.2 Partial Least Squares; 5.2.3 Principal Component Analysis; 5.2.4 Free-Wilson Analysis; 5.2.5 Linear Discriminant Analysis; 5.3 Nonlinear Models; 5.3.1 Artificial Neural Network
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5.3.2 k-Nearest Neighbor5.3.3 Decision Tree; 5.3.4 Support Vector Machine; 5.4 Outliers; 5.5 Software and Tools; 5.6 Limitations and Challenges; Chapter 6 Validation of QSAR Models; 6.1 Introduction; 6.2 Validation Methods; 6.2.1 Internal Validation; 6.2.1.1 Internal Cross-Validation; 6.2.1.2 The rm2 Parameter; 6.2.1.3 Y-Scrambling; 6.2.1.4 Bootstrapping; 6.2.2 External Validation; 6.2.3 Applicability Domain; 6.3 Software and Tools; 6.4 Limitations and Challenges; Chapter 7 Practical Example; Chapter 8 Concluding Remarks; References; Index
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| Abstract
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"Since the introduction of quantitative structureactivity relationship (QSAR) studies in early the 60s, this field has played a significant role in the discovery and design of new chemical entities in drug development. Quantitative StructureActivity Relationship: A practical approach provides a detailed overview of computational approaches in QSAR studies. Applications of different algorithms in various steps of a QSAR analysis are covered and examples are provided. Each chapter introduces the tools and software involved. Moreover, challenges and issues which may be faced in any step of the analysis are thoroughly discussed based on the OECD guidelines, enabling the reader to familiarise themselves with potential end results."--Provided by publisher.
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| Subject
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Biochemistry.
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Pharmacy.
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Quantitative Structure-Activity Relationship.
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Biochemistry.
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Pharmacy.
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SCIENCE / Biotechnology.
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| Subject
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SCIENCE / Chemistry / General.
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| Dewey Classification
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SCBS05
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SCBS6235
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WB035
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WB043
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WB057
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WB061
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WB063
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WB075
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SCBS05
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| LC Classification
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RM301.42.D36 2018eb
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| NLM classification
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QV 744
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| Added Entry
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Hamzeh-Mivehroud, Maryam
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Sokouti, Babak
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