Cheminformatics to Characterize Pharmacologically Active Natural Products.

Biomolecules
José L Medina-Franco, Fernanda I Saldívar-González

Abstract

Natural products have a significant role in drug discovery. Natural products have distinctive chemical structures that have contributed to identifying and developing drugs for different therapeutic areas. Moreover, natural products are significant sources of inspiration or starting points to develop new therapeutic agents. Natural products such as peptides and macrocycles, and other compounds with unique features represent attractive sources to address complex diseases. Computational approaches that use chemoinformatics and molecular modeling methods contribute to speed up natural product-based drug discovery. Several research groups have recently used computational methodologies to organize data, interpret results, generate and test hypotheses, filter large chemical databases before the experimental screening, and design experiments. This review discusses a broad range of chemoinformatics applications to support natural product-based drug discovery. We emphasize profiling natural product data sets in terms of diversity; complexity; acid/base; absorption, distribution, metabolism, excretion, and toxicity (ADME/Tox) properties; and fragment analysis. Novel techniques for the visual representation of the chemical space are also d...Continue Reading

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Citations

May 7, 2021·F1000Research·José L Medina-Franco
May 21, 2021·Journal of Chemical Information and Modeling·Renan P O CostaMarcus T Scotti
Jul 3, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Samson Olaitan OselusiSamuel Ayodele Egieyeh
Jan 1, 2021·Journal of Chemical Information and Modeling·Edgar López-LópezJosé L Medina-Franco

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Methods Mentioned

BETA
PCA

Software Mentioned

TMAP
DataWarrior
BIOFACQUIM
Probst
pkCSM
QSBER
mtk
ChEMBL
Tree Map
ChemMaps

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