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Advanced Methods and Applications in Chemoinformatics

Book Description

Chemoinformatics is a scientific area that endeavours to study and solve complex chemical problems using computational techniques and methods. The collection of topics in this book aims to reflect the diversity of recent advances in chemoinformatics with a broad perspective which may be useful for scientists as well as for graduate students and engineers. This book presents leading-edge research from around the world in this dynamic field.Advanced Methods and Applications in Chemoinformatics: Research Methods and New Applications provides innovative chapters on the growth of educational, scientific, and industrial research activities among chemists and chemical engineers and provides a medium for mutual communication between international academia and the industry. This book contains significant research reporting new methodologies and important applications in the fields of chemical informatics as well as the latest coverage of chemical databases and the development of new computational methods and efficient algorithms for chemical software and chemical engineering.

Table of Contents

  1. Cover
  2. Title Page
  3. Copyright Page
  4. Editorial Advisory Board and List of Reviewers
    1. Editorial Advisory Board
  5. Preface
  6. Chapter 1: Modeling Ecotoxicity as Applied to some Selected Aromatic Compounds
    1. Abstract
    2. INTRODUCTION
    3. THEORETICAL DETAILS
    4. METHODS FOR DATA ANALYSIS
    5. QSTR ANALYSIS
    6. CONCLUSION
  7. Chapter 2: Structural Classification of Complex Molecules by Artificial Intelligence Techniques
    1. Abstract
    2. 1. Introduction
    3. 2. Computational Method
    4. 3. Classification Algorithm
    5. 4. The Equipartition Conjecture of Entropy Production
    6. 5. Learning Procedure
    7. 6. Classification of Indazolols: Action against T. vaginalis
    8. 7. Molecular Classification of Fullerenes and Fullerite
    9. 8. Classification of Lactic Acid Bacteria
    10. 9. Phylogenesis of Avian Birds and 1918 Influenza Virus
    11. 10. Molecular Classification of Local Anaesthetics
    12. 11. Classification of Transdermal-Delivery Enhancers
    13. 12. QSAR Modelling of Anti-HIV-1 Compounds
    14. 13. Phylogenetic Analysis of α-Proteobacteria
    15. 14. Phylogenesis of vertebrates, mammals and monkeys
    16. 15. PHYLOGENESIS OF APES, HOMINIDS AND MAN
    17. 16. Phylogenesis of Extinct Species
    18. 17. CLASSIFICATION OF HIV VIRUS INHIBITORS
    19. 18. CLASSIFICATION OF ANTI-HIV THIOCARBAMATES
    20. 19. CLASSES OF N-ARYLOXAZOLIDINONE-5-CARBOXAMIDES
    21. 20. CLASSIFICATION OF ANTI-HIV STYRYLQUINOLINES
    22. 21. ARYLTRIAZOLYLHYDROXAMATE ANTIMALARIAL CLASSES
    23. 22. N-ARYL-N-(3-ARYL-1,2,4-OXADIAZOL-5-YL)AMINE CLASSES
    24. 23. CLASSIFICATION OF 2-PHENYLINDOLE-3-CARBALDEHYDES
    25. 24. Classification of Anti-tubulin Agents with Indole Ring
    26. 25. PERSPECTIVES
  8. Chapter 3: Nanoparticles
    1. Abstract
    2. INTRODUCTION
    3. NANOPARTICLE INTRINSIC PROPERTIES AND PATHWAYS.
    4. DESCRIPTORS
    5. ENDPOINTS
    6. RECENT ACHIEVEMENTS IN PREDICTIONS OF THE PHYSICO-CHEMICAL PROPERTIES AND TOXICITY
    7. CONCLUSION
  9. Chapter 4: Active Learning and Mapping
    1. Abstract
    2. 1. INTRODUCTION
    3. 2. ACTIVE LEARNING
    4. 3. THE METHODOLOGY
    5. 4. TEST CASES
    6. 5. RESULTS
    7. DISCUSSION
    8. CONCLUSION
  10. Chapter 5: Molecular Similarity
    1. Abstract
    2. INTRODUCTION
    3. SIMILARITY
    4. RESULTS AND DISCUSSIONS
    5. CONCLUSION AND FUTURE WORKS
  11. Chapter 6: A QSAR/QSPR Study with Graph-Theoretical Indices based on a New Type of Vertex Degree
    1. Abstract
    2. INTRODUCTION
    3. CONCLUSION
  12. Chapter 7: Logistic vs. W-Lambert Information in Modeling Enzyme Kinetics at Quantum Level
    1. Abstract
    2. INTRODUCTION
    3. THE THEORETICAL MODEL
    4. APPLICATION TO MIXED INHIBITION
    5. CONCLUSION
  13. Chapter 8: Advances in Relevant Descriptor Selection
    1. Abstract
    2. INTRODUCTION
    3. BACKGROUND
    4. UNSUPERVISED OFF-LINE METHODS
    5. SUPERVISED OFF-LINE METHODS
    6. SUPERVISED ON-LINE METHODS
    7. POST HOC METHODS
    8. FUTURE RESEARCH DIRECTIONS
    9. CONCLUSION
  14. Chapter 9: Analytical Solution of Cubic Autocatalytic Reaction-Diffusion Equations
    1. Abstract
    2. INTRODUCTION
    3. CONCLUSION
    4. Appendix A
    5. Appendix B
    6. Appendix C
    7. Appendix D
  15. Chapter 10: On Applications of Macromolecular QSAR Theory
    1. Abstract
    2. Introduction
    3. Background
    4. QSAR on DNA, RNA and Protein Sequences
    5. Quantitative Structure-Binding-Relationships
    6. Future Research Directions
    7. Conclusion
  16. Chapter 11: Virtual Screening
    1. Abstract
    2. INTRODUCTION
    3. BACKGROUND
    4. VIRTUAL SCREENING IN LATIN AMERICA: ACHIEVEMENTS AND POTENTIALITIES
    5. FUTURE RESEARCH DIRECTIONS
    6. CONCLUSION
  17. Chapter 12: Synthesis, Properties, and Applications of Special Substrates Coated by Titanium Dioxide Nanostructured Thin Films via Sol-Gel Process
    1. Abstract
    2. Introduction
    3. Preparation of Dip-Coating Solutions
    4. Sol-Gel Synthesis and Deposition Methods
    5. Properties of TiO2 Nanostructured Thin Films
    6. Practical Applications of TiO2 Nanostructured Thin Films
    7. Optical Constants and Thickness Determination of TiO2 Nanostructured Thin Films by SIFM
    8. Conclusion
  18. Chapter 13: Electrostatic Potential at Nuclei
    1. Abstract
    2. Introduction
    3. Background
    4. EPN as a Reactivity Index for Processes of Hydrogen Bonding
    5. Theoretical Explanation: A Morokuma Analysis
    6. Describing Chemical Reactivity
    7. Future research directions
    8. Conclusion
  19. Chapter 14: An Epistemological Analysis of QSPR/QSAR Models
    1. Abstract
    2. Chemistry and computing: a brief historical sketch
    3. Selecting QSPR/QSAR models
    4. Cheap, fast & ethical? Some social remarks about QSPR/QSAR models
    5. Conclusion: what good are QSAR models?
  20. Chapter 15: Computational Techniques in Binding Affinity Prediction of Drugs
    1. Abstract
    2. Introduction
    3. Background
    4. Conclusion
  21. Chapter 16: Symbolic Equation for the Instantaneous Amount of Substance in Linear Compartmental Systems
    1. Abstract
    2. INTRODUCTION
    3. Background
    4. CLOSED SYSTEMS
    5. OPEN SYSTEMS
    6. COEFICOM: THE COMPUTER PROGRAM
    7. EXAMPLES
    8. FUTURE RESEARCH DIRECTIONS
    9. Conclusion
    10. Appendix A. Expressions of coefficients in Eq. (15) (example A. Figure 1)
    11. Appendix B. Content of Output File of Example 1: Closed System (Figure 7)
    12. Appendix C. Content of the output file of Example 2: open system (Figure 2a)
  22. Chapter 17: On Extended Topochemical Atom (ETA) Indices for QSPR Studies
    1. Abstract
    2. 1. Introduction
    3. 2. History of evolution of QSPR studies
    4. 3. Topological descriptors for QSPR
    5. 4. Topochemically Arrived Unique (TAU) scheme indices
    6. 5. Refinement of TAU to extended topochemical atom (ETA) indices
    7. 6. Definition of basic ETA indices
    8. 7. Sample Calculation of ETA Indices
    9. 8. Application of ETA Indices in various QSPR/QSTR Studies
    10. 9. Future Directions
  23. Compilation of References
  24. About the Contributors