Quantum Mechanics in Drug Discovery

Alexander Heifetz

ISBN 10: 1071602845 / ISBN 13: 9781071602843

Editore: Springer US Feb 2021, 2021

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This item is printed on demand - it takes 3-4 days longer - Neuware -This volume looks at applications of quantum mechanical (QM) methods in drug discovery. The chapters in this book describe how QM approaches can be applied to address key drug discovery issues, such as characterizing protein-water-ligand and protein-protein interactions, providing estimates of binding affinities, determining ligand energies and bioactive conformations, refinement of molecular geometries, scoring docked protein-ligand poses, describing molecular similarity, structure-activity-relationship (SAR) analysis, and ADMET prediction.Writtenin the highly successfulMethods in Molecular Biologyseries format, chapters include introductions to their respective topics, lists of the necessary software and tools, step-by-step, readily reproducible modeling protocols, and tips on troubleshooting and avoiding known pitfalls.Cutting-edge andunique,Quantum Mechanics in Drug Discovery is a valuable resource for structural and molecular biologists, computational and medicinal chemists, pharmacologists, and drug designers. 372 pp. Englisch.

Codice articolo 9781071602843

Dati bibliografici

• Titolo: Quantum Mechanics in Drug Discovery
• Editore: Springer US Feb 2021
• Data di pubblicazione: 2021
• Lingua: Inglese
• ISBN 10: 1071602845
• ISBN 13: 9781071602843
• Rilegatura: Taschenbuch
• Condizione: Neu
• Dimensioni: 254 L x 178 A x 21 P (millimetri) 254 millimetri di larghezza per 178 millimetri di altezza per 21 millimetri di profondità
• Peso: 699 grammi

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Riassunto

This volume looks at applications of quantum mechanical (QM) methods in drug discovery. The chapters in this book describe how QM approaches can be applied to address key drug discovery issues, such as characterizing protein-water-ligand and protein-protein interactions, providing estimates of binding affinities, determining ligand energies and bioactive conformations, refinement of molecular geometries, scoring docked protein–ligand poses, describing molecular similarity, structure–activity-relationship (SAR) analysis, and ADMET prediction. Written in the highly successful Methods in Molecular Biology series format, chapters include introductions to their respective topics, lists of the necessary software and tools, step-by-step, readily reproducible modeling protocols, and tips on troubleshooting and avoiding known pitfalls. 

Cutting-edge and unique, Quantum Mechanics in Drug Discovery is a valuable resource for structural and molecular biologists, computational and medicinal chemists, pharmacologists, and drug designers.