Doubling the power of DP4 for computational structure elucidation-Reference-Cited by-同舟云学术

Doubling the power of DP4 for computational structure elucidation

Published:2017 Issue:42 Volume:15 Page:8998-9007
ISSN:1477-0520
Container-title:Organic & Biomolecular Chemistry
language:en
Short-container-title:Org. Biomol. Chem.

Author:

Ermanis K.¹²³⁴⁵^ORCID,Parkes K. E. B.⁶⁷⁸^ORCID,Agback T.⁶⁷⁸,Goodman J. M.¹²³⁴⁵^ORCID

Affiliation:

1. Centre for Molecular Science Informatics

2. Department of Chemistry

3. University of Cambridge

4. Cambridge CB2 1EW

5. UK

6. Medivir AB

7. SE-141 22 Huddinge

8. Sweden

Abstract

Improvements to the DP4 computational structure elucidation method have led to a 2-fold reduction in structural uncertainty and 7-fold improvement of statistical confidence.

Publisher

Royal Society of Chemistry (RSC)

Subject

Organic Chemistry,Physical and Theoretical Chemistry,Biochemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2017/OB/C7OB01379E

Reference46 articles.

1. Computational Prediction of 1H and 13C Chemical Shifts: A Useful Tool for Natural Product, Mechanistic, and Synthetic Organic Chemistry

2. Walking in the woods with quantum chemistry – applications of quantum chemical calculations in natural products research

3. Computational Chemistry to the Rescue: Modern Toolboxes for the Assignment of Complex Molecules by GIAO NMR Calculations

4. Assigning the Stereochemistry of Pairs of Diastereoisomers Using GIAO NMR Shift Calculation

5. Assigning Stereochemistry to Single Diastereoisomers by GIAO NMR Calculation: The DP4 Probability

Cited by 55 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Structural characterization of two new stereoisomeric furofuran lignans using modern spectroscopic methods and quantum chemical calculation;Journal of Molecular Structure;2024-07

2. HSQC Spectra Simulation and Matching for Molecular Identification;Journal of Chemical Information and Modeling;2024-03-27

3. Hirsutinolide-type sesquiterpenoids with anti-prostate cancer activity from Cyanthillium cinereum;Phytochemistry;2023-12

4. DP4+App: Finding the Best Balance between Computational Cost and Predictive Capacity in the Structure Elucidation Process by DP4+. Factors Analysis and Automation;Journal of Natural Products;2023-09-18

5. Breaking the DFT Energy Bias Caused by Intramolecular Hydrogen‐Bonding Interactions with MESSI, A Structural Elucidation Method Inspired by Wisdom of Crowd Theory**;Chemistry – A European Journal;2023-05-03