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Quantitative drug design : a critical introduction /

by Martin, Yvonne Connolly,
Published by : CRC Press/Taylor & Francis, (Boca Raton, FL :) Physical details: xv, 282 p. : ill. ; 25 cm. ISBN: 1420070991 Subject(s): Drugs %Structure-activity relationships. | QSAR (Biochemistry) | Drugs %Design. | Drug Design. | Biopharmaceutics. | Models, Theoretical. | Quantitative Structure-Activity Relationship. Year: 2010
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Includes bibliographical references and index.

Overview of quantitative drug design -- Noncovalent interactions in biological systems -- Preparation of 3D structures of molecules for 3D QSAR -- Calculating physical properties of molecules -- Biological data -- Form of equations that relate potency and physical properties -- Statistical basis of regression and partial least-squares analysis -- Strategy for the statistical evaluation of a data set of related molecules -- Detailed examples of QSAR calculations on erythromycin esters -- Case studies -- Methods to approach other structure-activity problems.

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