Computer-aided molecular design : applications in agrochemicals, materials, and pharmaceuticals / Charles H. Reynolds, editor; M. Katharine Holloway, editor; Harold K. Cox, editor.

Format:

Book

Contributor:

Reynolds, Charles H., 1957-

Holloway, M. Katharine, 1957-

Cox, Harold K., 1946-

American Chemical Society. Division of Computers in Chemistry.

American Chemical Society. Division of Agrochemicals.

Series:

ACS symposium series ; 589.

ACS symposium series ; 589

Language:

English

Subjects (All):

Drugs--Design--Computer simulation--Congresses.

Drugs.

Drugs--Design--Computer simulation.

Drugs--Design.

Agricultural chemicals--Design--Computer simulation--Congresses.

Agricultural chemicals.

Design.

Computer simulation.

Organic compounds--Design--Computer simulation--Congresses.

Organic compounds.

Computer-aided design--Congresses.

Computer-aided design.

Molecular structure--Computer simulation--Congresses.

Molecular structure.

Molecular structure--Computer simulation.

Genre:

Conference papers and proceedings.

Physical Description:

x, 428 pages : illustrations ; 24 cm.

Place of Publication:

Washington, DC : American Chemical Society, 1995.

Summary:

Chronicles recent successes in the application of computer-aided molecular design to the development of new agrochemicals, materials, and pharmaceuticals. Provides an overview of many state-of-the-art modeling techniques, including CoMFA, molecular dynamics, de novo ligand design, QSAR, molecular orbital methods, and genetic algorithms. Includes computational studies of pharmacokinetic properties such as transport and metabolism. Describes modeling of interfacial phenomena, including organic and inorganic surfaces.

Notes:

"Developed from a symposium sponsored by the Division of Computers in Chemistry and the Division of Agrochemicals at the 207th national meeting of the American Chemical Society, San Diego, California, March 13-18, 1994".

Includes bibliographical references and indexes.

ISBN:

0841231605

OCLC:

32085334