Computer-assisted methods for molecular structure elucidation: realizing a spectroscopist's dream (Q27701835)

1

object named as

Mikhail Elyashberg

0 references

author name string

Kirill Blinov

2

0 references

Sergey Molodtsov

3

0 references

Yegor Smurnyy

4

0 references

Tatiana Churanova

Journal of Cheminformatics

6

0 references

publication date

17 March 2009

0 references

published in

0 references

volume

1

0 references

issue

1

0 references

page(s)

3

0 references

copyright license

Creative Commons Attribution 2.0 Generic

start time

17 March 2009

1 reference

April 2022 Public Data File from Crossref

copyright status

copyrighted

1 reference

April 2022 Public Data File from Crossref

cites work

Boletunones A and B, highly functionalized novel sesquiterpenes from Boletus calopus

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2816863

Actin-aggregating cucurbitacins from Physocarpus capitatus

20 March 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2816863

Performance validation of neural network based (13)C NMR prediction using a publicly available data source

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2816863

Fuzzy structure generation: a new efficient tool for Computer-Aided Structure Elucidation (CASE).

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2816863

Total synthesis and structure assignment of (+)-hexacyclinol.

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2816863

Predicting NMR spectra by computational methods: structure revision of hexacyclinol

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2816863

Structure elucidation from 2D NMR spectra using the StrucEluc expert system: detection and removal of contradictions in the data

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2816863

Structure Elucidator: a versatile expert system for molecular structure elucidation from 1D and 2D NMR data and molecular fragments

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2816863

Hexacyclinol, a new antiproliferative metabolite of Panus rudis HKI 0254.

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2816863

Application of a new expert system for the structure elucidation of natural products from their 1D and 2D NMR data

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2816863

New cembranes from Cleome spinosa

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2816863

The application of empirical methods of (13)C NMR chemical shift prediction as a filter for determining possible relative stereochemistry

2 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2816863

A systematic approach for the generation and verification of structural hypotheses

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2816863

Applying computer-assisted structure elucidation algorithms for the purpose of structure validation: revisiting the NMR assignments of hexacyclinol

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2816863

Toward more reliable 13C and 1H chemical shift prediction: a systematic comparison of neural-network and least-squares regression based approaches.

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2816863

Are deterministic expert systems for computer-assisted structure elucidation obsolete?

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2816863

Toward the complete prediction of the 1H and 13C NMR spectra of complex organic molecules by DFT methods: application to natural substances.

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2816863

Total syntheses of hexacyclinol, 5-epi-hexacyclinol, and desoxohexacyclinol unveil an antimalarial prodrug motif

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2816863

An expert system for automated structure elucidation utilizing 1H-1H, 13C-1H and 15N-1H 2D NMR correlations.

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2816863

Structure validation of natural products by quantum-mechanical GIAO calculations of 13C NMR chemical shifts

27 November 2018

1 reference

12 December 2020

Revision of the structures assigned to the fungal metabolites boletunones A and B

1 reference

12 December 2020

Ashwagandhanolide, a bioactive dimeric thiowithanolide isolated from the roots of Withania somnifera

1 reference

12 December 2020

Bioactive oligostilbenoids from the stem bark of Hopea exalata

1 reference

12 December 2020

NMR studies of structure and function of biological macromolecules (Nobel lecture)

1 reference

12 December 2020

Fully Automated Structure ElucidationA Spectroscopist's Dream Comes True†

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/1758-2946-1-3

Logic for structure determination

2 January 2022

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/1758-2946-1-3

Computer-aided determination of relative stereochemistry and 3D models of complex organic molecules from 2D NMR spectra

2 January 2022

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/1758-2946-1-3

A Mathematical Theory of Communication

2 January 2022

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/1758-2946-1-3

Computer-assisted structure elucidation of natural products with limited 2D NMR data: application of the StrucEluc system

2 January 2022

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/1758-2946-1-3

Hexacylinol, a New Antiproliferative Metabolite of Panus rudis HKI 0254.

2 January 2022

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/1758-2946-1-3

Automated structure elucidation - the benefits of a symbiotic relationship between the spectroscopist and the expert system

2 January 2022

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/1758-2946-1-3

Quindolinocryptotackieine: the elucidation of a novel indoloquinoline alkaloid structure through the use of computer-assisted structure elucidation and 2D NMR

2 January 2022

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/1758-2946-1-3

Identification of degradants of a complex alkaloid using NMR cryoprobe technology and ACD/structure elucidator

2 January 2022

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/1758-2946-1-3

Applications of artificial intelligence for chemical inference. I. Number of possible organic compounds. Acyclic structures containing carbon, hydrogen, oxygen, and nitrogen

2 January 2022

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/1758-2946-1-3

LUCY—A Program for Structure Elucidation from NMR Correlation Experiments

2 January 2022

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/1758-2946-1-3

Computer-assisted structure verification and elucidation tools in NMR-based structure elucidation

2 January 2022

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/1758-2946-1-3

journals/jcheminf/ElyashbergBMSWC09

2 January 2022

Identifiers

DOI

10.1186/1758-2946-1-3

0 references

DBLP publication ID

1 reference

DBLP Dataset 2021-01-02