Mostrar el registro sencillo del ítem
dc.contributor.author
Talevi, Alan
dc.contributor.other
Gore, Mohini
dc.contributor.other
Jagtap, Umesh B.
dc.date.available
2021-07-29T18:54:56Z
dc.date.issued
2018
dc.identifier.citation
Talevi, Alan; Computer-Aided Drug Design: An Overview; Humana Press; 1762; 2018; 1-19
dc.identifier.isbn
978-1-4939-7756-7
dc.identifier.issn
1064-3745
dc.identifier.uri
http://hdl.handle.net/11336/137366
dc.description.abstract
The term drug design describes the search of novel compounds with biological activity, on a systematic basis. In its most common form, it involves modification of a known active scaffold or linking known active scaffolds, although de novo drug design (i.e., from scratch) is also possible. Though highly interrelated, identification of active scaffolds should be conceptually separated from drug design. Traditionally, the drug design process has focused on the molecular determinants of the interactions between the drug and its known or intended molecular target. Nevertheless, current drug design also takes into consideration other relevant processes than influence drug efficacy and safety (e.g., bioavailability, metabolic stability, interaction with antitargets). This chapter provides an overview on possible approaches to identify active scaffolds (including in silico approximations to approach that task) and computational methods to guide the subsequent optimization process. It also discusses in which situations each of the overviewed techniques is more appropriate.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Humana Press
dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.source
https://link.springer.com/bookseries/7651
dc.subject
ADMET
dc.subject
ANTI-TARGET
dc.subject
COMPUTER-AIDED DRUG DESIGN
dc.subject
LIGAND-BASED APPROACHES
dc.subject
MOLECULAR OPTIMIZATION
dc.subject
PHARMACOPHORE
dc.subject
QSAR
dc.subject
STRUCTURE-BASED APPROACHES
dc.subject
TARGET-BASED APPROACHES
dc.subject
VIRTUAL SCREENING
dc.subject.classification
Otras Ciencias Químicas
dc.subject.classification
Ciencias Químicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
Computer-Aided Drug Design: An Overview
dc.type
info:eu-repo/semantics/publishedVersion
dc.type
info:eu-repo/semantics/bookPart
dc.type
info:ar-repo/semantics/parte de libro
dc.date.updated
2021-07-19T18:51:12Z
dc.journal.volume
1762
dc.journal.pagination
1-19
dc.journal.pais
Estados Unidos
dc.journal.ciudad
Nueva York
dc.description.fil
Fil: Talevi, Alan. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Ciencias Biológicas. Cátedra de Química Medicinal; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata; Argentina
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.springer.com/gp/book/9781493977550
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://doi.org/10.1007/978-1-4939-7756-7_1
dc.conicet.paginas
488
dc.source.titulo
Methods in Molecular Biology: Computational Drug Discovery and Design
Archivos asociados