Applications of virtual screening in bioprospecting: facts, shifts, and perspectives to explore the chemo-structural diversity of natural products

K Santana, LD Do Nascimento, A Lima e Lima… - Frontiers in …, 2021 - frontiersin.org
products with commercial value and industrial purposes remains the most challenging
task in bioprospecting. Virtual screening … in virtual screening strategies of natural products. …

Virtual screening on natural products for discovering active compounds and target information

J Shen, X Xu, F Cheng, H Liu, X Luo… - Current medicinal …, 2003 - ingentaconnect.com
… the natural products have inherently greater structural diversity than synthetic compounds,
this diversity must be accessed efficiently and effectively. While virtual screening shows a …

Virtual screening for the discovery of bioactive natural products

JM Rollinger, H Stuppner, T Langer - Natural compounds as drugs …, 2008 - Springer
… and limitations of virtual screening strategies and support their … diversity of secondary
metabolites however asks for virtual … In summary, natural chemistry can be seen as highly diverse

CamMedNP: building the Cameroonian 3D structural natural products database for virtual screening

F Ntie-Kang, JA Mbah, LM Mbaze, LL Lifongo… - … and alternative medicine, 2013 - Springer
… database in comparison with the Dictionary of Natural Products (DNP) is also reported
here, as well as a diversity analysis, in comparison with the ChemBridge diverse database. …

Virtual screening of Chinese herbs with random forest

TM Ehrman, DJ Barlow, PJ Hylands - Journal of chemical …, 2007 - ACS Publications
… Despite a conservative screening protocol, a wide variety of compounds from Chinese herbs
were hit. Of particular interest were the relatively large number of herbs predicted to inhibit …

Molecular docking for virtual screening of natural product databases

DL Ma, DSH Chan, CH Leung - Chemical science, 2011 - pubs.rsc.org
… Molecular docking enables the extraordinary structural diversity of natural products to be …
docking in virtual screening for the identification of bioactive molecules from natural product

An updated review on marine anticancer compounds: The use of virtual screening for the discovery of small-molecule cancer drugs

V Ruiz-Torres, JA Encinar, M Herranz-Lopez… - Molecules, 2017 - mdpi.com
… a significant number of natural products with pharmacological … organisms produce a wide
variety of secondary metabolites … natural products generated by invertebrates, the diversity of …

Ring systems in natural products: structural diversity, physicochemical properties, and coverage by synthetic compounds

Y Chen, C Rosenkranz, S Hirte, J Kirchmair - Natural Product Reports, 2022 - pubs.rsc.org
… 1/6-em)] 662 natural product ring systems, and the coverage of natural product ring systems
by … are commonly explored in virtual screening and high-throughput screening. The analysis …

Recognizing pitfalls in virtual screening: a critical review

T Scior, A Bender, G Tresadern… - Journal of chemical …, 2012 - ACS Publications
… Data size and variety and test set composition Skewed data … of measures of enrichment
in virtual screening: comparing the … –“hidden” impact on virtual screening results This work …

Structure-based discovery of potassium channel blockers from natural products: virtual screening and electrophysiological assay testing

H Liu, Y Li, M Song, X Tan, F Cheng, S Zheng, J Shen… - Chemistry & biology, 2003 - cell.com
… The challenge is how to access the natural chemical diversityvirtual screening approach to
mine the available natural structure … , as high-throughput screening is immature in this field [ …