Description

Book Synopsis

Generally speaking, quantitative-structure activity relationship (QSAR) is a technique which correlates the biological activities of a set of compounds to their structures using a mathematical equation represented in its general form by Biological Activity = f (x1, ..., xn), where f is a mathematical function and x1, ..., xn are n molecular descriptors. Since the introduction of the initial concept of QSAR in the early 1960s, numerous advances have been introduced into the field transforming it into an essential tool in drug discovery and medicinal chemistry.

Quantitative Structure Activity Relationship: A Practical Approach provides a detailed overview of computational approaches in QSAR studies. It covers the applications of different algorithms in various steps of a QSAR analysis and shows clear examples. Each chapter introduces the tools and software involved

Table of Contents

1. QSAR at a Glance 2. Database and Dataset 3. Molecular Descriptors 4. Descriptor Selection 5. Model Building 6. Validation of QSAR Models 7. Practical Example 8. Concluding Remarks

Quantitative Structure Activity Relationship

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    A Hardback by Babak Sokouti, Maryam Hamzeh-Mivehroud, Babak Sokouti

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      Book details

      Publisher CRC Press Inc
      Published 5 August 2018
      ISBN-13 9780815362098
      978-0815362098
      ISBN-10 0815362099
      Also in:
      Applied mathematics

      Description

      Book Synopsis

      Generally speaking, quantitative-structure activity relationship (QSAR) is a technique which correlates the biological activities of a set of compounds to their structures using a mathematical equation represented in its general form by Biological Activity = f (x1, ..., xn), where f is a mathematical function and x1, ..., xn are n molecular descriptors. Since the introduction of the initial concept of QSAR in the early 1960s, numerous advances have been introduced into the field transforming it into an essential tool in drug discovery and medicinal chemistry.

      Quantitative Structure Activity Relationship: A Practical Approach provides a detailed overview of computational approaches in QSAR studies. It covers the applications of different algorithms in various steps of a QSAR analysis and shows clear examples. Each chapter introduces the tools and software involved

      Table of Contents

      1. QSAR at a Glance 2. Database and Dataset 3. Molecular Descriptors 4. Descriptor Selection 5. Model Building 6. Validation of QSAR Models 7. Practical Example 8. Concluding Remarks

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