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Virtual Screening
Drug discovery is all about finding small molecules that interact in a desired way with larger molecules, namely proteins and other macromolecules in the human body. If the three-dimensional structures of both the small and large molecule are known, their interaction can be tested by computer simulation with a reasonable degree of accuracy. Alternatively, if active ligands are already available, molecular similarity searches can be used to find new molecules. This virtual screening can even be applied to compounds that have yet to be synthesized, as opposed to "real" screening that requires cost- and labor-intensive laboratory testing with previously synthesized drug compounds. Unique in its...
Protein-Ligand Interactions
Innovative and forward-looking, this volume focuses on recent achievements in this rapidly progressing field and looks at future potential for development. The first part provides a basic understanding of the factors governing protein-ligand interactions, followed by a comparison of key experimental methods (calorimetry, surface plasmon resonance, NMR) used in generating interaction data. The second half of the book is devoted to insilico methods of modeling and predicting molecular recognition and binding, ranging from first principles-based to approximate ones. Here, as elsewhere in the book, emphasis is placed on novel approaches and recent improvements to established methods. The final part looks at unresolved challenges, and the strategies to address them. With the content relevant for all drug classes and therapeutic fields, this is an inspiring and often-consulted guide to the complexity of protein-ligand interaction modeling and analysis for both novices and experts.
In Silico Drug Discovery and Design
In Silico Drug Discovery and Design: Theory, Methods, Challenges, and Applications provides a comprehensive, unified, and in-depth overview of the current methodological strategies in computer-aided drug discovery and design. Its main aims are to introduce the theoretical framework and algorithms, discuss the range of validity, strengths and limita
Carbonic Anhydrase
Carbonic Anhydrase: Its Inhibitors and Activators provides a state-of-the-art overview of the latest developments and challenges in carbonic anhydrase research. Authors describe the mechanisms of action of specific inhibitors in relation to physiological function, and present previously unpublished research on CA activators. Written by a team of in
Virtual Screening in Drug Discovery
Virtual screening can reduce costs and increase hit rates for lead discovery by eliminating the need for robotics, reagent acquisition or production, and compound storage facilities. The increased robustness of computational algorithms and scoring functions, the availability of affordable computational power, and the potential for timely structural
Carbonyl Reductases and Pluripotent Hydroxysteroid Dehydrogenases of the Short-Chain Dehydrogenase/Reductase Superfamily
Inhaltsangabe:Introduction: Metabolic reduction is the counterpart to oxidative pathways and plays an important role in the phase-I metabolism of carbonyl group bearing substances. Carbonyl reduction means the formation of a hydroxy group from a reactive aldehyde or ketone moiety and is generally regarded as an inactivation or detoxification step since the resulting alcohol is easier to conjugate and to eliminate. Not only are these carbonyl-containing compounds widespread in the environment and enter the body as xenobiotics and environmental pollutants, but they can also be generated endogenously through normal catabolic oxidation and deamination reactions. Many endogenous compounds such as...
Burger's Medicinal Chemistry and Drug Discovery, Drug Discovery
This is Volume 1: Drug Discovery, of Burger's Medicinal Chemistry and Drug Discovery, 6th Edition. This new volume contains critical new chapters on Virtual Screening, Bioinformatics and Chemical Information Computing Systems in Drug Discovery. To purchase the entire 6 volume set, please refer to ISBN 0-471-37032-0. For a complete list of articles and contributors as well as FREE sample chapters from this new 6th Edition please visit: www.mrw.interscience.wiley.com/bmcdd
