| Title |
Computational drug design : a guide for computational and medicinal chemists / David C. Young. |
|
| Imprint |
Hoboken, N.J. : John Wiley & Sons, Inc., ©2009. |
|
| Description |
xxxvi, 307 pages : illustrations ; 25 cm + 1 CD-ROM (4 3/4 inches) |
| Content |
text txt |
| Media |
unmediated n |
|
computer |
| Carrier |
volume nc |
|
computer disc |
| Bibliography |
Includes bibliographical references and index. |
| Contents |
Introduction -- Properties that make a molecule a good drug -- Target identification -- Target characterization -- The drug design process for a known protein target -- The drug design process for an unknown target -- Drug design for other targets -- Compound library design -- Computational tools and techniques -- Homology model building -- Molecular mechanics -- Protein folding -- Docking -- Pharmacophore models -- QSAR -- 3D-QSAR -- Quantum mechanics in drug design -- De Novo and other AI techniques -- Cheminformatics -- ADMET -- Multiobjective optimization -- Automation of tasks -- Bioinformatics -- Simulations at the cellular and organ level -- Synthesis route prediction -- Proteomics -- Prodrug approaches -- Future developments in drug design. |
| Note |
Accompanying CD-ROM contains "graphics of the molecular structures and dynamic reactions discussed in the book as well as demos from computational drug design software companies."--Page 4 of cover. |
| Local Note |
Gift of Yvonne Martin, December 2021. |
| Subject(s) |
Drugs -- Design -- Mathematical models.
|
|
Drugs -- Design -- Data processing.
|
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Drugs -- Design.
|
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Chemical models.
|
|
