Alexander Heifetz – Quantum Mechanics in Drug Discovery

Автор: Alexander Heifetz
Название книги: Quantum Mechanics in Drug Discovery
Формат: PDF
Тема: Квантовая механика в открытии лекарств
Количество страниц: 515
Качество: Изначально компьютерное, E-book

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.