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Chemoinformatics: Basic Concepts and Methods

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ÁöÀºÀÌ :  Engel
¹ßÇàÀÏ :  2018 ³â
ISBN :  9783527331093
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ÆäÀÌÁö :  608 ÆäÀÌÁö
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ÃâÆÇ»ç :  Wiley

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Physical Chemistry 3/e
Thermodynamics and Kinetics for the Biological Sciences

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Foreword xxi

List of Contributors xxv

1 Introduction 1

2 Principles of Molecular Representations 9

3 Computer Processing of Chemical Structure Information 43

4 Representation of Chemical Reactions 121

5 The Data 155

6 Databases and Data Sources in Chemistry 185

7 Searching Chemical Structures 231

8 Computational Chemistry 267

9 Modeling and Prediction of Properties (QSPR/QSAR) 345

10 Calculation of Structure Descriptors 349

11 Data Analysis and Data Handling (QSPR/QSAR) 397

12 QSAR/QSPR Revisited 465

13 Bioinformatics 497

14 Future Directions 525

Answers Section 531

Index 555