Applications of Virtual Screening in Bioprospecting: Facts, Shifts, and Perspectives to Explore the Chemo-Structural Diversity of Natural Products
Natural products are continually explored in the development of new bioactive compounds with industrial applications, attracting the attention of scientific research efforts due to their pharmacophore-like structures, pharmacokinetic properties, and unique chemical space. The systematic search for n...
Saved in:
Published in | Frontiers in chemistry Vol. 9; p. 662688 |
---|---|
Main Authors | , , , , , , |
Format | Journal Article |
Language | English |
Published |
Switzerland
Frontiers Media S.A
29.04.2021
|
Subjects | |
Online Access | Get full text |
Cover
Loading…
Summary: | Natural products are continually explored in the development of new bioactive compounds with industrial applications, attracting the attention of scientific research efforts due to their pharmacophore-like structures, pharmacokinetic properties, and unique chemical space. The systematic search for natural sources to obtain valuable molecules to develop products with commercial value and industrial purposes remains the most challenging task in bioprospecting. Virtual screening strategies have innovated the discovery of novel bioactive molecules assessing
large compound libraries, favoring the analysis of their chemical space, pharmacodynamics, and their pharmacokinetic properties, thus leading to the reduction of financial efforts, infrastructure, and time involved in the process of discovering new chemical entities. Herein, we discuss the computational approaches and methods developed to explore the chemo-structural diversity of natural products, focusing on the main paradigms involved in the discovery and screening of bioactive compounds from natural sources, placing particular emphasis on artificial intelligence, cheminformatics methods, and big data analyses. |
---|---|
Bibliography: | ObjectType-Article-2 SourceType-Scholarly Journals-1 ObjectType-Feature-3 content type line 23 ObjectType-Review-1 Lidiane Diniz do Nascimento orcid.org/0000-0003-1370-4472 Jerônimo Lameira orcid.org/0000-0001-7270-1517 Edited by: Fei Ye, Zhejiang Sci-Tech University, China ORCID: Kauê Santana orcid.org/0000-0002-2735-8016 Reviewed by: José L. Medina-Franco, National Autonomous University of Mexico, Mexico; José Pedro Cerón-Carrasco, Catholic University San Antonio of Murcia, Spain Rodolpho C. Braga orcid.org/0000-0003-3814-3464 This article was submitted to Theoretical and Computational Chemistry, a section of the journal Frontiers in Chemistry Anderson Lima e Lima orcid.org/0000-0002-8451-9912 Vinícius Damasceno orcid.org/0000-0003-2263-2124 |
ISSN: | 2296-2646 2296-2646 |
DOI: | 10.3389/fchem.2021.662688 |