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Computer-assisted structure elucidation

Known as: Case, Computer assisted structure elucidation 
Computer-assisted structure elucidation (or CASE) is the technique of using software to generate all possible molecular structures that are… 
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Computational chemistry

Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
2017
2017
Computer Assisted Structure Elucidation of Two Biflavonoids from the Leaves of Ochna Mauritiana
The search for compound 1 took around 30 sec and produced 10 results. The molecule with PubChem ID 10437291, 2',3… 
Highly Cited
1998
Highly Cited
1998
Solubilization and Encapsulation of Fullerenes by Amphiphilic Block Copolymers
Solubilization and encapsulation of fullerenes C60 and C70 by ultralarge hollow micelles formed by rod−coil diblock copolymers… 
1997
1997
13C NMR Chemical Shift Prediction of the sp3 Carbon Atoms in the Position Relative to the Double Bond in Acyclic Alkenes
The 13C NMR chemical shift of sp3 carbon atoms situated in the α position relative to the double bond in acyclic alkenes was… 
1994
1994
Application of Expert System CISOC-SES to the Structure Elucidation of Complex Natural Products
This paper demonstrates the application of a newly developed computer-assisted structure elucidation system, CISOC-SES, to the… 
1994
1994
Efficient Application of 2D NMR Correlation Information in Computer-Assisted Structure Elucidation of Complex Natural Products
Efficiency is one of the essential problems concerning computer-assisted structure elucidation (CASE) systems if real-world… 
1994
1994
COMPUTER-ASSISTED STRUCTURE ELUCIDATION OF HUMULENE EPOXIDE AND CARYOPHYLLENE EPOXIDE MIXTURE OF TURRAEA BROWNII
An experiment was carried out to isolate active material from Turraea brownli for biological insectislde. The isolated component… 
Review
1993
Review
1993
Computer-Assisted Structure Elucidation for Organic Compound
Principle and recent advances of automated structure elucidation system for organic compound, CHEMICS will be reviewed , CHEMICS… 
1989
1989
Application of the automated structure elucidation system (CHEMICS) to the chemistry of natural products
Abstract 
Highly Cited
1988
Highly Cited
1988
Further development of structure generation in the automated structure elucidation system CHEMICS
(1) Present address: National Center for Biomedical Infrared Spectroscopy, Battelldolumbus Laboratories, 505 King Avenue… 
1979
1979
Application of the Permutation Group to Stereoisomer Generation for Computer Assisted Structure Elucidation
The purpose of this paper is to describe a recent effort to generate, classify, and enumerate the stereoisomers of all organic… 
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