In Silico Modeling and its Applications on Biomolecules (Paperback)

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.

General

Imprint:	Lap Lambert Academic Publishing
Country of origin:	Germany
Release date:	April 2011
First published:	April 2011
Authors:	Reaz Uddin • Zaheer Ul Haq • Pavel A. Petukhov
Dimensions:	229 x 152 x 11mm (L x W x T)
Format:	Paperback - Trade
Pages:	188
ISBN-13:	978-3-8443-2823-3
Categories:	Books > Science & Mathematics > Biology, life sciences > Biochemistry > General
LSN:	3-8443-2823-8
Barcode:	9783844328233

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