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In Silico Modeling and its Applications on Biomolecules
Computational Studies on Cholinesterase and Other Medicinally Important Enzymes
Reaz Uddin, Zaheer Ul Haq, Pavel A Petukhov
Livre broché | Anglais
67,45 €
+ 134 points
Description
The book provides a general introduction to advanced computational techniques applied in various stages of drug discovery. In particular, it focuses on molecular modeling, ligand- and structure-based drug design methods, and data mining in chemical informatics. Application side of this book deals with the development of the first structure-based three-dimensional quantitative structure-activity relationship (3D-QSAR) model of butyrylcholinesterase - a putative drug target for the treatment of Alzheimer's disease. The other part is comprised of detailed work conducted on 5-HT2C agonists. It describes pharmacophore modeling and 3D-QSAR studies. Comparative Molecular Field Analysis coupled with a genetic algorithm (CoMFA-GA) was carried out for aligned ligands. The last part describes the drug target MTB-Thymidine monophosphate kinase (TMPKMtub). The molecular modeling analyses resulted in identification of a cluster of water molecules that mediate key interactions between bound ligands and backbone atoms of the enzyme residues.
Spécifications
Parties prenantes
- Auteur(s) :
- Editeur:
Contenu
- Nombre de pages :
- 188
- Langue:
- Anglais
Caractéristiques
- EAN:
- 9783844328233
- Date de parution :
- 14-04-11
- Format:
- Livre broché
- Format numérique:
- Trade paperback (VS)
- Dimensions :
- 152 mm x 229 mm
- Poids :
- 281 g
