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portada Drug Design Strategies: Computational Techniques and Applications (Drug Discovery)
Type
Physical Book
Publisher
Author
Year
2012
Language
English
Pages
239
Format
Hardcover
ISBN
1849731675
ISBN13
9781849731676
Edition No.
1
Categories

Drug Design Strategies: Computational Techniques and Applications (Drug Discovery)

Lee (Edt) Banting,Tim (Edt) Clark,David E (Edt) Thurston,Rob J (Con) Deeth,Alexander (Con) Voityuk (Author) · Royal Society Of Chemistry · Hardcover

Drug Design Strategies: Computational Techniques and Applications (Drug Discovery) - lee (edt) banting,tim (edt) clark,david e (edt) thurston,rob j (con) deeth,alexander (con) voityuk

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Synopsis "Drug Design Strategies: Computational Techniques and Applications (Drug Discovery) "

This book, aimed at academics, industrialists and post-graduates, documents the latest research into computer aided drug design. It starts with the theory and application of force-fields including: semi-empirical molecular orbital; density functional and ab initio calculations; Quantum Mechanical (QM) based modelling; the Atoms in Molecules (AIM) approach, and biomolecular dynamics. It then goes on to focus on the theory and application of 2D cheminformatics. This encompasses QSAR/QSPR; ADME properties of drugs; drug docking/scoring protocols and approaches; topological methodology, and modelling accurate inhibition constants of enzymes. The final chapters describe the theory and applications of multiscale modelling of proteins and biomolecular systems.

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