The "how to" book for the practising medicinal chemist is ideal for learning and mastering this powerful novel technique. Contains several case studies for the most important scenarios in structure-based lead discovery.
Aus dem Inhalt
I PRINCIPLES
Virtual screening of chemical space: From generic compound databases to focused screening libraries
Preparing and Filtering Compound Databases for Virtual and Experimental Screening
Ligand-based virtual screening
The basis for target-based virtual screening: Protein structures
Pharmacophore models for virtual screening
Docking methods for virtual screening
II CHALLENGES
The challenge of affinity prediction: Scoring functions for virtual screening
Protein flexibility in structure-based virtual screening: From models to algorithms
Handling protein flexibility in docking and high-throughput docking: From algorithms to applications
Consideration of water and solvation effects in virtual screening
III APPLICATIONS AND PRACTICAL GUIDELINES
Applied virtual screening: Strategies, recommendations, and caveats
Applications and Success stories in virtual screening
IV SCENARIOS AND CASE STUDIES:ROUTES TO SUCCESS
Examples for ligand-based virtual screening
Examples for screening based on homology models
Target-based virtual screening on small molecule protein binding sites
Target-based virtual screening to address protein-protein interfaces
Fragment-based approaches in virtual screening
Suche nach diesem Verfasser
Verfasserangabe:
edited by Christoph Sotriffer
Jahr:
2011
Verlag:
Weinheim, Wiley-VCH
Aufsätze:
Zu diesem Aufsatz wechseln
opens in new tab
Links:
Diesen Link in neuem Tab öffnen
Standort A002, Inhaltsverzeichnis PDF
Mehr...
Interessenkreis:
Suche nach diesem Interessenskreis
Monographien
ISBN:
9783527326365
2. ISBN:
3-527-32636-7
Beschreibung:
XXX, 519 S. : Ill., graph. Darst.
Suche nach dieser Beteiligten Person
Sprache:
englisch||
Fußnote:
Literaturangaben
Mediengruppe:
Ausleihbestand