SMART NMR (@SMARTNMR1) header
SMART NMR (@SMARTNMR1) profile picture

SMART NMR

@SMARTNMR1

SMART is a user-friendly, AI-based dereplication and analysis tool that uses 2D NMR data to rapidly associate newly isolated NPs with their known analogues.

 UC San Diego
smart.ucsd.edu
Joined November 2019
  • Tweets103
  • Following466
  • Followers521
6Media
Photo by SMART NMR (@SMARTNMR1)
Go @BeniddirM!! #ICNPR2024
Image from Kang, Kyo Bin (@kyobinkang)
1
4
2
23
2,499
SMART NMR retweeted
Parra (@JonathanParraV) profile picture
Parra@JonathanParraV1 Dec 2022
NPOmix: a machine learning classifier to connect mass spectrometry fragmentation data to biosynthetic gene clusters @TiagoLe88449658 @mingxunwang @jjjvanderhooft @AneBauermeister @Pdorrestein1 et al. academic.oup.com/pnasnexus/a…
2
25
3
77
Dear Users, we apologize for the SMART website accessing issue recently. It seems Chrome users with certain web browser settings are denied access to the website. We are trying to solve this issue and bring back the website for everyone to use.
3
1
Radical SAM Oxygenase for the Ether Crosslinking in Darobactin #Biosynthesis by H. Nguyen, D. Kresna, N. Böhringer, J. Ruel, E. de la Mora, J.-C. Kramer, K. Lewis, Y. Nicolet, T. Schäberle, K. Yokoyama @Yokoyama_Lab @dukebiochem in @J_A_C_S pubs.acs.org/doi/10.1021/jac…
Image from Enzyme Chemistry (@EnzymeChemistry)
Image from Enzyme Chemistry (@EnzymeChemistry)
Image from Enzyme Chemistry (@EnzymeChemistry)
6
1
29
Looking for a new PhD student, who is passionate for natural products, their biosynthesis and ecology in a DFG-funded collaboration project on specialized metabolites in a plant-bacterium symbiosis with @AurelienCarlier! Please RT and pass on to anyone who might be interested!
17
187
2
202
Insights into the Metabolomic Capacity of Podaxis and Isolation of Podaxisterols A–D, Ergosterol Derivatives Carrying Nitrosyl Cyanide-Derived Modifications pubs.acs.org/doi/10.1021/acs…
Insights into the Metabolomic Capacity of Podaxis and Isolation of Podaxisterols A–D, Ergosterol...

Insights into the Metabolomic Capacity of Podaxis and Isolation of Podaxisterols A–D, Ergosterol...

Abstract. Cultures of a termite-associated and a free-living member of the fungal genus Podaxis, revived from spores maintained in century-old herbarium co

pubs.acs.org
1
2
12
Wondering about building block delivery functions of enzyme cofactors in natural product biosynthetic pathways? Check our Perspectives Article @JACS_Au just published today: pubs.acs.org/doi/10.1021/jac…
Noncanonical Functions of Enzyme Cofactors as Building Blocks in Natural Product Biosynthesis

Noncanonical Functions of Enzyme Cofactors as Building Blocks in Natural Product Biosynthesis

Abstract. Enzymes involved in secondary metabolite biosynthetic pathways have typically evolutionarily diverged from their counterparts functioning in prim

pubs.acs.org
15
70
Our research group introduced "SMART-Miner", A convolutional neural network-based metabolite identification tool from 1H-13C HSQC spectra at the Magnetic Resonance in Chemistry journal! This tool is freely available on google Colab! #metabolomics #NMR analyticalsciencejournals.on…
1
5
25
colab.research.google.com/dr…
SMART_Miner.ipynb

SMART_Miner.ipynb

Colab notebook

colab.research.google.com
SMART-Miner is available on Google Colab; colab.research.google.com/dr…
SMART_Miner.ipynb

SMART_Miner.ipynb

Colab notebook

colab.research.google.com
2
5
Great PhD opportunity with a great natural products scientist in a beautiful city - highly recommended!
Justin van der Hooft (@jjjvanderhooft) profile pictureJustin van der Hooft@jjjvanderhooft28 Sep 2021
Rapheal Reher presenting his work at the @lorentzcenter #workshop #aifornpdrugdiscovery #ainpd - he will be looking for two PhD students soon! 😎
Image from Justin van der Hooft (@jjjvanderhooft)
2
9
biorxiv.org/content/10.1101/… Please check out this latest publication on anti-SARS-CoV-2 activity of the gallinamide A compound. Quite inspiring discoveries!
Potent in vitro anti-SARS-CoV-2 activity by gallinamide A and analogues via inhibition of cathepsin...

Potent in vitro anti-SARS-CoV-2 activity by gallinamide A and analogues via inhibition of cathepsin...

The emergence of SARS-CoV-2 in late 2019, and the subsequent COVID-19 pandemic, has led to substantial mortality, together with mass global disruption. There is an urgent need for novel antiviral...

biorxiv.org
3
9
pubs.acs.org/doi/10.1021/acs… Please see the result of the Gerwick lab efforts to learn more about this COVID-19 pandemic and the role that natural products might play in developing a new therapeutic, beginning around the stay-at-home orders in Spring 2020.
Natural Products with Potential to Treat RNA Virus Pathogens Including SARS-CoV‑2

Natural Products with Potential to Treat RNA Virus Pathogens Including SARS-CoV‑2

Abstract. Three families of RNA viruses, the Coronaviridae, Flaviviridae, and Filoviridae, collectively have great potential to cause epidemic disease in h

pubs.acs.org
4
12
2/2 we are now adapting CANOPUS to accommodate the new NPclassifier ontology chemrxiv.org/articles/prepri… to make results intuitive to the natural product community. Thanks to the reviewers as well as the editors for providing terrific feedback and editing the final paper.
1
8
Currently we get on avg 5% (10-20%for human samples) annotation rates in untargeted #metabolomics. This wonderful collaboration with @boeckerlab provides a structural classification strategy leveraging classyfire ontology @WishartLab for MS/MS that do not have annotations. 1/2
Nature Biotechnology (@NatureBiotech) profile pictureNature Biotechnology
@NatureBiotech23 Nov 2020
Systematic classification of unknown metabolites using high-resolution fragmentation mass spectra go.nature.com/35UBKZs
Image from Nature Biotechnology (@NatureBiotech)
1
38
81
SMART, DP4-AI and now NP-MRD. Exciting times for NP discovery!
Magnetic Resonance News (@nmr900) profile pictureMagnetic Resonance News@nmr9007 Nov 2020
Natural Products Magnetic Resonance Database NP-MRD project (Beta) freely available cloud-based, user-friendly, FAIR electronic database. NP-MRD accepts NMR data and associated metadata from newly undertaken natural product studies np-mrd.org/ #NMRchat #NMR
Image from Magnetic Resonance News (@nmr900)
3
10
Gerwick Lad saying Auf wiedersehen to Raphael Reher and pier swim party 2020. Fun times with masks and without @MooreLabSIO @Pdorrestein @mumblerKC @Scripps_Ocean @gilbertjacka @knightLabNews @GNPS_UCSD @SMARTNMR1
Image from Lena Gerwick (@Gerwicklena)
Image from Lena Gerwick (@Gerwicklena)
1
2
26
Targeted Isolation of Cytotoxic Sesquiterpene Lactones from Eupatorium fortunei by the NMR Annotation Tool, SMART 2.0 pubs.acs.org/doi/10.1021/acs…

Targeted Isolation of Cytotoxic Sesquiterpene Lactones from Eupatorium fortunei by the NMR Annota...

Abstract. Small Molecular Accurate Recognition Technology (SMART 2.0) has recently been introduced as a NMR-based machine learning tool for the discovery a

pubs.acs.org
4
12
30
Happy to present our preprint on automated #naturalproducts #classification with Hyonwoo Kim, @mingxunwang, @Pdorrestein1, @LF_Nothias, @kyobinkang, @GerwickL, and Garrison Cottrell! 😎 This will underpin many #genomics and #metabolomics workflows! 😎 chemrxiv.org/articles/prepri…
Image from Justin van der Hooft (@jjjvanderhooft)
3
30
1
98
new: "An open source chemical structure curation pipeline using RDKit" jcheminf.biomedcentral.com/a…
ToC graphics visualizing the chemical extraction pipeline, starting with documents, extracting compounds, normalizing them, and then registration in ChEMBL.

ALT ToC graphics visualizing the chemical extraction pipeline, starting with documents, extracting compounds, normalizing them, and then registration in ChEMBL.

26
3
64
Load more