CS-Annotate: A Tool for Using NMR Chemical Shifts to Annotate RNA Structure.


Journal

Journal of chemical information and modeling
ISSN: 1549-960X
Titre abrégé: J Chem Inf Model
Pays: United States
ID NLM: 101230060

Informations de publication

Date de publication:
26 04 2021
Historique:
pubmed: 3 4 2021
medline: 10 7 2021
entrez: 2 4 2021
Statut: ppublish

Résumé

Here, we introduce CS-Annotate, a tool that uses assigned NMR chemical shifts to annotate structural features in RNA. At its core, CS-Annotate is a deployment of a multitask deep learning model that simultaneously classifies the solvent exposure, base-stacking and -pairing status, and conformation of individual RNA residues from their chemical shift fingerprint. Here, we briefly describe how we trained and tested the classifier and demonstrate its application to a model RNA system. CS-Annotate can be accessed via the SMALTR (

Identifiants

pubmed: 33797909
doi: 10.1021/acs.jcim.1c00006
doi:

Substances chimiques

RNA 63231-63-0

Types de publication

Journal Article Research Support, Non-U.S. Gov't

Langues

eng

Sous-ensembles de citation

IM

Pagination

1545-1549

Auteurs

Kexin Zhang (K)

Chemistry Department, University of Michigan, 930 North University Avenue, Ann Arbor, Michigan 48109, United States.

Kyrillos Abdallah (K)

Biophysics Program, University of Michigan, 930 North University Avenue, Ann Arbor, Michigan 48109, United States.

Pujan Ajmera (P)

Biophysics Program, University of Michigan, 930 North University Avenue, Ann Arbor, Michigan 48109, United States.

Kyle Finos (K)

Biophysics Program, University of Michigan, 930 North University Avenue, Ann Arbor, Michigan 48109, United States.

Andrew Looka (A)

Biophysics Program, University of Michigan, 930 North University Avenue, Ann Arbor, Michigan 48109, United States.

Joseph Mekhael (J)

Biophysics Program, University of Michigan, 930 North University Avenue, Ann Arbor, Michigan 48109, United States.

Aaron T Frank (AT)

Biophysics Program, University of Michigan, 930 North University Avenue, Ann Arbor, Michigan 48109, United States.

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