DP4+App: Finding the Best Balance between Computational Cost and Predictive Capacity in the Structure Elucidation Process by DP4+. Factors Analysis and Automation-Reference-Cited by-同舟云学术

DP4+App: Finding the Best Balance between Computational Cost and Predictive Capacity in the Structure Elucidation Process by DP4+. Factors Analysis and Automation

Published:2023-09-18 Issue:10 Volume:86 Page:2360-2367
ISSN:0163-3864
Container-title:Journal of Natural Products
language:en
Short-container-title:J. Nat. Prod.

Author:

Franco Bruno A.¹,Luciano Ezequiel R.¹,Sarotti Ariel M.²^ORCID,Zanardi María M.¹^ORCID

Affiliation:

1. Instituto de Investigaciones en Ingeniería Ambiental, Química y Biotecnología Aplicada (INGEBIO), Facultad de Química e Ingeniería del Rosario, Pontificia Universidad Católica Argentina, Av. Pellegrini 3314, Rosario 2000, Argentina

2. Instituto de Química Rosario (CONICET), Facultad de Ciencias Bioquímicas y Farmacéuticas, Universidad Nacional de Rosario, Suipacha 531, Rosario 2000, Argentina

Funder

Consejo Nacional de Investigaciones Cient?ficas y T?cnicas

Agencia Nacional de Promoci?n Cient?fica y Tecnol?gica

Publisher

American Chemical Society (ACS)

Subject

Organic Chemistry,Complementary and alternative medicine,Drug Discovery,Pharmaceutical Science,Pharmacology,Molecular Medicine,Analytical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jnatprod.3c00566

Reference39 articles.

1. Misassigned natural products and their revised structures

2. Chasing Molecules That Were Never There: Misassigned Natural Products and the Role of Chemical Synthesis in Modern Structure Elucidation

3. Recent trends in the structural revision of natural products

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

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