Concepts and applications of molecular similarity


Concepts and applications of molecular similarity

edited by Mark A. Johnson and Gerald M. Maggiora

Wiley, c1990

大学図書館所蔵 件 / 9



"This volume reflects discussions the editors had with many of the authors at a minisymposium on computer-based methods of molecular similarity held during the Fall 1988 American Chemical Society Meeting in Los Angeles"--Pref

"A Wiley-Interscience publication."

Includes bibliographical references and index



Authoritative overviews of topics related to the definition, computation and application of molecular similarity are offered by this volume, which emphasizes current research trends with molecular similarity as the unifying concept. The text introduces and defines the concept of molecular similarity and explains how it can be used to explore the data containing 2-D and 3-D chemical information. The text also addresses the basic problem of relating chemical structures to their associated chemical and biological properties. Final chapters illustrate the use of similarity arguments in the study of chemical reaction pathways and present theoretical approaches to the concept of molecular similarity.


  • Introduction to Similarity in Chemistry
  • The Evolution of the Concept of Molecular Similarity
  • Algorithms for the Calculation of Similarity in Chemical Structure Database
  • Applications of Two-Dimensional Chemical Similarity Measures to Database Analysis and Querying
  • Molecular Similarity Approaches to Property Optimization
  • Molecular Similarity and Quantum Chemistry
  • Molecular Shape Analysis: A Formalism to Quantitatively Establish Spatial Molecular Similarity
  • Molecular Recognition: The Measurement and Search for Molecular Similarity in Ligand- Receptor Interaction
  • Chemical Similarity, Chemical Distance and Computer-Assisted Formalized Reasoning by Analogy
  • Similarity Concepts in Modeling Chemical Transformation Pathways
  • Three- Dimensional Topological Aspects of Molecular Similarity
  • An Approach to Molecular Similarity.

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