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Molecular Modeling in Drug Design

By Rebecca Wade

Product Image: Molecular Modeling in Drug Design

Molecular Modeling in Drug Design

By Rebecca Wade

0 - Default Title
Description
Since the first attempts at structure-based drug design about four decades ago, molecular modelling techniques for drug design have developed enormously, along with the increasing computational power and structural and biological information of active compounds and potential target molecules. Nowadays, molecular modeling can be considered to be an integral component of the modern drug discovery and development toolbox. Nevertheless, there are still many methodological challenges to be overcome in the application of molecular modeling approaches to drug discovery. The eight original research and five review articles collected in this book provide a snapshot of the state-of-the-art of molecular modeling in drug design, illustrating recent advances and critically discussing important challenges. The topics covered include virtual screening and pharmacophore modelling, chemoinformatic applications of artificial intelligence and machine learning, molecular dynamics simulation and enhanced sampling to investigate contributions of molecular flexibility to drug-receptor interactions, the modeling of drug-receptor solvation, hydrogen bonding and polarization, and drug design against protein-protein interfaces and membrane protein receptors.
Product details
Binding:
Paperback
Number of Pages:
220
Release Date:
2019-03-26
Publication Date:
2019-03-26
Publisher:
MDPI AG
Languages:
Original: English
ISBN10:
3038976148
ISBN13:
9783038976141
GPSR Manufacturer Reference:
[email protected]
Weight:
571 g
Height:
170 cm
Width:
244 cm
Thickness:
14 cm
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