عنوان

Molecular similarity in drug design

(Number (ISBN

9401045895

(Number (ISBN

9401113505

(Number (ISBN

9789401045896

(Number (ISBN

9789401113502

Number

b594839

Title Proper

Molecular similarity in drug design

General Material Designation

[Book]

First Statement of Responsibility

edited by P.M. Dean.

Place of Publication, Distribution, etc.

Dordrecht

Name of Publisher, Distributor, etc.

Springer

Date of Publication, Distribution, etc.

1995

Specific Material Designation and Extent of Item

(360 pages)

Text of Note

Originally published by Chapman & Hall in 1995. Softcover reprint of the hardcover 1st edition 1995--Title page verso.Includes index.

Text of Note

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.

Text of Note

Molecular similarity searching is fast becoming a key tool in organic chemistry. In this book, the editor has brought together an international team of authors, each working at the forefront of this technology, providing a timely and concise overview of current research. The chapters focus principally on those methods which have reached sufficient maturity to be of immediate practical use in molecular design.

Drugs -- Design -- Computer simulation.

QSAR (Biochemistry)

Class number

Book number

edited by P.M. Dean.

P M Dean

Electronic name

[Book]

Y