Pub. Date:
Springer Netherlands
Molecular Similarity in Drug Design / Edition 1

Molecular Similarity in Drug Design / Edition 1

by P.M. Dean


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Product Details

ISBN-13: 9780751402216
Publisher: Springer Netherlands
Publication date: 12/31/1994
Edition description: 1995
Pages: 342
Product dimensions: 6.10(w) x 9.25(h) x (d)

Table of Contents

Defining molecular similarity and complementarity for drug design. 3D molecular similarity indices and their application in QSAR studies. The treatment of comformationally flexible molecules in similarity and complimentarity searching. Exploiting similarity between highly flexible and dissimilar molecular structures. Similarity-searching and clustering algorithms for processing databases of two-dimensional and three-dimensional chemical structures. Experiences with searching for molecular similarity in conformationally flexible 3D databases. Molecular surface comparisons. Neural networks in the search for similarity and structure-activity. Molecular similarity and complementarity based on the theory of atoms in molecules. Methods of molecular shape similarity and topological shape design. The application of molecular topology to drug design: topological descriptions of molecular shape. Comparative molecular field analysis (CoMFA). Index.

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