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dc.contributor.author
Talevi, Alan
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dc.contributor.author
Bellera, Carolina Leticia
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dc.date.available
2024-04-03T11:53:52Z
dc.date.issued
2024-03
dc.identifier.citation
Talevi, Alan; Bellera, Carolina Leticia; Clustering of small molecules: new perspectives and their impact on natural product lead discovery; Frontiers Media; Frontiers in Natural Products; 3; 3-2024; 1-7
dc.identifier.issn
2813-2602
dc.identifier.uri
http://hdl.handle.net/11336/231738
dc.description.abstract
The clustering of small molecules is of considerable importance for computer-aided drug discovery and virtual screening applications. The structure of chemical data in appropriate subspaces of the chemical space is relevant to sample datasets in a representative manner, to generate small libraries with wide or narrow chemical coverage (depending on the specific goals), and to guide the selection of subsets of in silico hits that are submitted for experimental confirmation. In the field of natural products, identifying regions of the chemical space where bioactive compounds congregate and understanding the relationship between biosynthetic gene clusters and the molecular structure of secondary metabolites may have a direct impact on natural product discovery and engineering. Here, we briefly discuss general approximations and available resources for the clustering of small molecules, and how the clustering of small molecules can be boosted by the application of novel clustering approximations, namely subspace clustering and multi-view clustering, which represent opposite philosophies of the clustering paradigm. We present some specific applications of small molecule clustering in the field of natural products, and analyze how a chemogenomic perspective may be particularly embodied in the field of natural products.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Frontiers Media
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dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
SECONDARY METABOLITES
dc.subject
CLUSTERING
dc.subject
SMALL MOLECULES
dc.subject
VIRTUAL SCREENING
dc.subject
SUBSPACE CLUSTERING
dc.subject
MULTI-VIEW CLUSTERING
dc.subject
CHEMOGENOMICS
dc.subject.classification
Otras Ciencias Químicas
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dc.subject.classification
Ciencias Químicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
Clustering of small molecules: new perspectives and their impact on natural product lead discovery
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2024-04-03T10:59:25Z
dc.journal.volume
3
dc.journal.pagination
1-7
dc.journal.pais
Suiza
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dc.description.fil
Fil: Talevi, Alan. Universidad Nacional de La Plata. Facultad de Ciencas Exactas. Laboratorio de Investigación y Desarrollo de Bioactivos; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata; Argentina
dc.description.fil
Fil: Bellera, Carolina Leticia. Universidad Nacional de La Plata. Facultad de Ciencas Exactas. Laboratorio de Investigación y Desarrollo de Bioactivos; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata; Argentina
dc.journal.title
Frontiers in Natural Products
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.frontiersin.org/articles/10.3389/fntpr.2024.1367537/full
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.3389/fntpr.2024.1367537
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