Clustering of small molecules: new perspectives and their impact on natural product lead discovery
The clustering of small molecules is of considerable importance for computeraided 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 wi...
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| Formato: | Articulo |
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2024
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| Acceso en línea: | http://sedici.unlp.edu.ar/handle/10915/167340 |
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I19-R120-10915-167340 |
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I19-R120-10915-1673402024-06-18T20:10:46Z http://sedici.unlp.edu.ar/handle/10915/167340 Clustering of small molecules: new perspectives and their impact on natural product lead discovery Talevi, Alan Bellera, Carolina Leticia 2024 2024-06-18T16:07:42Z en Biología biosynthetic gene cluster (BGC) secondary metabolites clustering small molecules virtual screening subspace clustering multi-view clustering chemogenomics The clustering of small molecules is of considerable importance for computeraided 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. Laboratorio de Investigación y Desarrollo de Bioactivos Articulo Articulo http://creativecommons.org/licenses/by/4.0/ Creative Commons Attribution 4.0 International (CC BY 4.0) application/pdf |
| institution |
Universidad Nacional de La Plata |
| institution_str |
I-19 |
| repository_str |
R-120 |
| collection |
SEDICI (UNLP) |
| language |
Inglés |
| topic |
Biología biosynthetic gene cluster (BGC) secondary metabolites clustering small molecules virtual screening subspace clustering multi-view clustering chemogenomics |
| spellingShingle |
Biología biosynthetic gene cluster (BGC) secondary metabolites clustering small molecules virtual screening subspace clustering multi-view clustering chemogenomics Talevi, Alan Bellera, Carolina Leticia Clustering of small molecules: new perspectives and their impact on natural product lead discovery |
| topic_facet |
Biología biosynthetic gene cluster (BGC) secondary metabolites clustering small molecules virtual screening subspace clustering multi-view clustering chemogenomics |
| description |
The clustering of small molecules is of considerable importance for computeraided 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. |
| format |
Articulo Articulo |
| author |
Talevi, Alan Bellera, Carolina Leticia |
| author_facet |
Talevi, Alan Bellera, Carolina Leticia |
| author_sort |
Talevi, Alan |
| title |
Clustering of small molecules: new perspectives and their impact on natural product lead discovery |
| title_short |
Clustering of small molecules: new perspectives and their impact on natural product lead discovery |
| title_full |
Clustering of small molecules: new perspectives and their impact on natural product lead discovery |
| title_fullStr |
Clustering of small molecules: new perspectives and their impact on natural product lead discovery |
| title_full_unstemmed |
Clustering of small molecules: new perspectives and their impact on natural product lead discovery |
| title_sort |
clustering of small molecules: new perspectives and their impact on natural product lead discovery |
| publishDate |
2024 |
| url |
http://sedici.unlp.edu.ar/handle/10915/167340 |
| work_keys_str_mv |
AT talevialan clusteringofsmallmoleculesnewperspectivesandtheirimpactonnaturalproductleaddiscovery AT belleracarolinaleticia clusteringofsmallmoleculesnewperspectivesandtheirimpactonnaturalproductleaddiscovery |
| _version_ |
1807223485672456192 |