[HTML][HTML] Natural product drug discovery in the artificial intelligence era
FI Saldívar-González, VD Aldas-Bulos… - Chemical …, 2022 - pubs.rsc.org
Natural products (NPs) are primarily recognized as privileged structures to interact with
protein drug targets. Their unique characteristics and structural diversity continue to marvel …
protein drug targets. Their unique characteristics and structural diversity continue to marvel …
[HTML][HTML] Advanced analytical approaches for the analysis of polyphenols in plants matrices—A review
ER Chiriac, CL Chiţescu, EI Geană, CE Gird… - Separations, 2021 - mdpi.com
Phenolic compounds are plants' bioactive metabolites that have been studied for their ability
to confer extensive benefits to human health. As currently there is an increased interest in …
to confer extensive benefits to human health. As currently there is an increased interest in …
[HTML][HTML] DeepSAT: learning molecular Structures from nuclear magnetic resonance data
The identification of molecular structure is essential for understanding chemical diversity and
for developing drug leads from small molecules. Nevertheless, the structure elucidation of …
for developing drug leads from small molecules. Nevertheless, the structure elucidation of …
[HTML][HTML] DeepSPInN–deep reinforcement learning for molecular structure prediction from infrared and 13 C NMR spectra
Molecular spectroscopy studies the interaction of molecules with electromagnetic radiation,
and interpreting the resultant spectra is invaluable for deducing the molecular structures …
and interpreting the resultant spectra is invaluable for deducing the molecular structures …
Recognition-Enabled Automated Analyte Identification via 19F NMR
Z Xu, S Gu, Y Li, J Wu, Y Zhao - Analytical Chemistry, 2022 - ACS Publications
Nuclear magnetic resonance (NMR) is an indispensable tool for structural elucidation and
noninvasive analysis. Automated identification of analytes with NMR is highly pursued in …
noninvasive analysis. Automated identification of analytes with NMR is highly pursued in …
Database Independent Automated Structure Elucidation of Organic Molecules Based on IR, 1H NMR, 13C NMR, and MS Data
M Pesek, A Juvan, J Jakoš, J Košmrlj… - Journal of chemical …, 2020 - ACS Publications
Herein, we report a computational algorithm that follows a spectroscopist-driven elucidation
process of the structure of an organic molecule based on IR, 1H and 13C NMR, and MS …
process of the structure of an organic molecule based on IR, 1H and 13C NMR, and MS …
[HTML][HTML] Redes moleculares: Uma análise sobre anotações e descoberta de novos ativos
MOLECULAR NETWORKS: AN ANALYSIS ON ANNOTATIONS AND DISCOVERY OF NEW
ASSETS. To speed up the discovery of bioactive natural products (NP), chemists have …
ASSETS. To speed up the discovery of bioactive natural products (NP), chemists have …
[HTML][HTML] A framework for automated structure elucidation from routine NMR spectra
Methods to automate structure elucidation that can be applied broadly across chemical
structure space have the potential to greatly accelerate chemical discovery. NMR …
structure space have the potential to greatly accelerate chemical discovery. NMR …
Identifying molecular functional groups of organic compounds by deep learning of NMR data
C Li, Y Cong, W Deng - Magnetic Resonance in Chemistry, 2022 - Wiley Online Library
We preprocess the raw nuclear magnetic resonance (NMR) spectrum and extract key
features by using two different methodologies, called equidistant sampling and peak …
features by using two different methodologies, called equidistant sampling and peak …
[HTML][HTML] Twenty-five years of natural products research in NuBBE
H Mannochio-Russo, AL Pires dos Santos… - Frontiers in Natural …, 2023 - frontiersin.org
The richness of Brazilian biodiversity translates into a valuable collection of molecules with
biological properties that range from ecological functions to pharmacological properties. For …
biological properties that range from ecological functions to pharmacological properties. For …