Mostrar el registro sencillo del ítem
dc.contributor.author
Spyrakis, Francesca
dc.contributor.author
Cavasotto, Claudio Norberto
![Se ha confirmado la validez de este valor de autoridad por un usuario](/themes/CONICETDigital/images/authority_control/invisible.gif)
dc.date.available
2017-02-01T20:09:15Z
dc.date.issued
2015-10
dc.identifier.citation
Spyrakis, Francesca; Cavasotto, Claudio Norberto; Open challenges in structure-based virtual screening: Receptor modeling, target flexibility consideration and active site water molecules description; Elsevier; Archives Of Biochemistry And Biophysics; 583; 10-2015; 105-119
dc.identifier.issn
0003-9861
dc.identifier.uri
http://hdl.handle.net/11336/12309
dc.description.abstract
Structure-based virtual screening is currently an established tool in drug lead discovery projects. Although in the last years the field saw an impressive progress in terms of algorithm development, computational performance, and retrospective and prospective applications in ligand identification, there are still long-standing challenges where further improvement is needed. In this review, we consider the conceptual frame, state-of-the-art and recent developments of three critical “structural” issues in structure-based drug lead discovery: the use of homology modeling to accurately model the binding site when no experimental structures are available, the necessity of accounting for the dynamics of intrinsically flexible systems as proteins, and the importance of considering active site water molecules in lead identification and optimization campaigns.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier
![Se ha confirmado la validez de este valor de autoridad por un usuario](/themes/CONICETDigital/images/authority_control/invisible.gif)
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.subject
Homology Modeling
dc.subject
Virtual Screening
dc.subject
Docking
dc.subject
Structure-Based Drug Design
dc.subject.classification
Otras Ciencias Químicas
![Se ha confirmado la validez de este valor de autoridad por un usuario](/themes/CONICETDigital/images/authority_control/invisible.gif)
dc.subject.classification
Ciencias Químicas
![Se ha confirmado la validez de este valor de autoridad por un usuario](/themes/CONICETDigital/images/authority_control/invisible.gif)
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
![Se ha confirmado la validez de este valor de autoridad por un usuario](/themes/CONICETDigital/images/authority_control/invisible.gif)
dc.title
Open challenges in structure-based virtual screening: Receptor modeling, target flexibility consideration and active site water molecules description
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2016-12-12T20:47:00Z
dc.journal.volume
583
dc.journal.pagination
105-119
dc.journal.pais
Países Bajos
![Se ha confirmado la validez de este valor de autoridad por un usuario](/themes/CONICETDigital/images/authority_control/invisible.gif)
dc.journal.ciudad
Amsterdam
dc.description.fil
Fil: Spyrakis, Francesca. Università degli Studi di Modena e Reggio Emilia; Italia
dc.description.fil
Fil: Cavasotto, Claudio Norberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Parque Centenario. Instituto de Investigación en Biomedicina de Buenos Aires; Argentina
dc.journal.title
Archives Of Biochemistry And Biophysics
![Se ha confirmado la validez de este valor de autoridad por un usuario](/themes/CONICETDigital/images/authority_control/invisible.gif)
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S000398611530028X
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.abb.2015.08.002
Archivos asociados