TY - JOUR
T1 - Updating and profiling the natural product-likeness of Latin American compound libraries**
AU - Gómez-García, Alejandro
AU - Prinz, Ann Kathrin
AU - Jiménez, Daniel A.Acuña
AU - Zamora, William J.
AU - Barazorda-Ccahuana, Haruna L.
AU - Chávez-Fumagalli, Miguel
AU - Valli, Marilia
AU - Andricopulo, Adriano D.
AU - da S. Bolzani, Vanderlan
AU - Olmedo, Dionisio A.
AU - Solís, Pablo N.
AU - Núñez, Marvin J.
AU - Rodríguez Pérez, Johny R.
AU - Sánchez, Hoover A.Valencia
AU - Cortés Hernández, Héctor F.
AU - Mosquera Martinez, Oscar M.
AU - Koch, Oliver
AU - Medina-Franco, José L.
N1 - Publisher Copyright:
© 2024 The Authors. Molecular Informatics published by Wiley-VCH GmbH.
PY - 2024/7
Y1 - 2024/7
N2 - Compound databases of natural products play a crucial role in drug discovery and development projects and have implications in other areas, such as food chemical research, ecology and metabolomics. Recently, we put together the first version of the Latin American Natural Product database (LANaPDB) as a collective effort of researchers from six countries to ensemble a public and representative library of natural products in a geographical region with a large biodiversity. The present work aims to conduct a comparative and extensive profiling of the natural product-likeness of an updated version of LANaPDB and the individual ten compound databases that form part of LANaPDB. The natural product-likeness profile of the Latin American compound databases is contrasted with the profile of other major natural product databases in the public domain and a set of small-molecule drugs approved for clinical use. As part of the extensive characterization, we employed several chemoinformatics metrics of natural product likeness. The results of this study will capture the attention of the global community engaged in natural product databases, not only in Latin America but across the world.
AB - Compound databases of natural products play a crucial role in drug discovery and development projects and have implications in other areas, such as food chemical research, ecology and metabolomics. Recently, we put together the first version of the Latin American Natural Product database (LANaPDB) as a collective effort of researchers from six countries to ensemble a public and representative library of natural products in a geographical region with a large biodiversity. The present work aims to conduct a comparative and extensive profiling of the natural product-likeness of an updated version of LANaPDB and the individual ten compound databases that form part of LANaPDB. The natural product-likeness profile of the Latin American compound databases is contrasted with the profile of other major natural product databases in the public domain and a set of small-molecule drugs approved for clinical use. As part of the extensive characterization, we employed several chemoinformatics metrics of natural product likeness. The results of this study will capture the attention of the global community engaged in natural product databases, not only in Latin America but across the world.
KW - LANaPDB
KW - chemical space
KW - chemoinformatics
KW - databases
KW - natural products
UR - http://www.scopus.com/inward/record.url?scp=85196486269&partnerID=8YFLogxK
U2 - 10.1002/minf.202400052
DO - 10.1002/minf.202400052
M3 - Article
AN - SCOPUS:85196486269
SN - 1868-1743
VL - 43
JO - Molecular Informatics
JF - Molecular Informatics
IS - 7
M1 - e202400052
ER -