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dc.contributor.author
Duchowicz, Pablo Román  
dc.date.available
2020-04-14T19:49:36Z  
dc.date.issued
2018-02  
dc.identifier.citation
Duchowicz, Pablo Román; Linear Regression QSAR Models for Polo-Like Kinase-1 Inhibitors; MDPI; Cells; 7; 2; 2-2018; 1-11  
dc.identifier.issn
2073-4409  
dc.identifier.uri
http://hdl.handle.net/11336/102533  
dc.description.abstract
A structurally diverse dataset of 530 polo-like kinase-1 (PLK1) inhibitors is compiledfrom the ChEMBL database and studied by means of a conformation-independent quantitativestructure-activity relationship (QSAR) approach. A large number (26,761) of molecular descriptorsare explored with the main intention of capturing the most relevant structural characteristics affectingthe bioactivity. The structural descriptors are derived with different freeware, such as PaDEL,Mold2, and QuBiLs-MAS; such descriptor software complements each other and improves the QSARresults. The best multivariable linear regression models are found with the replacement methodvariable subset selection technique. The balanced subsets method partitions the dataset into training,validation, and test sets. It is found that the proposed linear QSAR model improves previouslyreported models by leading to a simpler alternative structure-activity relationship.  
dc.format
application/pdf  
dc.language.iso
eng  
dc.publisher
MDPI  
dc.relation
Ver también http://hdl.handle.net/11336/5267  
dc.rights
info:eu-repo/semantics/openAccess  
dc.rights.uri
https://creativecommons.org/licenses/by/2.5/ar/  
dc.subject
polo-like kinase-1 inhibitors  
dc.subject
QSAR  
dc.subject
half-maximal inhibitory concentration  
dc.subject
replacement method  
dc.subject
molecular descriptors  
dc.subject.classification
Otras Ciencias Químicas  
dc.subject.classification
Ciencias Químicas  
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS  
dc.title
Linear Regression QSAR Models for Polo-Like Kinase-1 Inhibitors  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2020-03-25T13:47:50Z  
dc.journal.volume
7  
dc.journal.number
2  
dc.journal.pagination
1-11  
dc.journal.pais
Suiza  
dc.journal.ciudad
Basilea  
dc.description.fil
Fil: Duchowicz, Pablo Román. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina  
dc.journal.title
Cells  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5850101/  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.mdpi.com/2073-4409/7/2/13  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://doi.org/10.3390/cells7020013