4.8 Article

NP-MRD: the Natural Products Magnetic Resonance Database

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Chemistry, Physical

Predicting Density Functional Theory-Quality Nuclear Magnetic Resonance Chemical Shifts via Δ-Machine Learning

Pablo A. Unzueta et al.

Summary: The study demonstrates the higher accuracy obtained through machine learning for predicting chemical shieldings, with errors significantly lower than those expected for DFT. Machine learning models also show promising results in predicting experimental NMR chemical shifts in drug molecules. Furthermore, the ability to estimate uncertainty based on variations within the neural network ensemble is assessed.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

Review Plant Sciences

Natural Products as Sources of New Drugs over the Nearly Four Decades from 01/1981 to 09/2019

David J. Newman et al.

JOURNAL OF NATURAL PRODUCTS (2020)

Review Chemistry, Multidisciplinary

Review on natural products databases: where to find data in 2020

Maria Sorokina et al.

JOURNAL OF CHEMINFORMATICS (2020)

Review Biochemistry & Molecular Biology

The value of universally available raw NMR data for transparency, reproducibility, and integrity in natural product research

James B. McAlpine et al.

NATURAL PRODUCT REPORTS (2019)

Article Chemistry, Multidisciplinary

The Natural Products Atlas: An Open Access Knowledge Base for Microbial Natural Products Discovery

Jeffrey A. van Santen et al.

ACS CENTRAL SCIENCE (2019)

Article Chemistry, Multidisciplinary

The C6H6 NMR repository: An integral solution to control the flow of your data from the magnet to the public

Luc Patiny et al.

MAGNETIC RESONANCE IN CHEMISTRY (2018)

Article Biochemistry & Molecular Biology

DrugBank 5.0: a major update to the DrugBank database for 2018

David S. Wishart et al.

NUCLEIC ACIDS RESEARCH (2018)

Article Biochemistry & Molecular Biology

HMDB 4.0: the human metabolome database for 2018

David S. Wishart et al.

NUCLEIC ACIDS RESEARCH (2018)

Article Chemistry, Multidisciplinary

An automated framework for NMR chemical shift calculations of small organic molecules

Yasemin Yesiltepe et al.

JOURNAL OF CHEMINFORMATICS (2018)

Article Biochemistry & Molecular Biology

YMDB 2.0: a significantly expanded version of the yeast metabolome database

Miguel Ramirez-Gaona et al.

NUCLEIC ACIDS RESEARCH (2017)

Article Chemistry, Multidisciplinary

ClassyFire: automated chemical classification with a comprehensive, computable taxonomy

Yannick Djoumbou Feunang et al.

JOURNAL OF CHEMINFORMATICS (2016)

Article Multidisciplinary Sciences

Comment: The FAIR Guiding Principles for scientific data management and stewardship

Mark D. Wilkinson et al.

SCIENTIFIC DATA (2016)

Review Biochemical Research Methods

Recent advances and new strategies in the NMR-based identification of natural products

Maria Halabalaki et al.

CURRENT OPINION IN BIOTECHNOLOGY (2014)

Review Chemistry, Multidisciplinary

JSmol and the Next-Generation Web-Based Representation of 3D Molecular Structure as Applied to Proteopedia

Robert M. Hanson et al.

ISRAEL JOURNAL OF CHEMISTRY (2013)

Review Biochemistry & Molecular Biology

Using NMR to identify and characterize natural products

Rosemary C. Breton et al.

NATURAL PRODUCT REPORTS (2013)

Article Biochemistry & Molecular Biology

Recommendations of the wwPDB NMR Validation Task Force

Gaetano T. Montelione et al.

STRUCTURE (2013)

Article Integrative & Complementary Medicine

Determination of the absolute configuration of natural products

Kong Ling-Yi et al.

CHINESE JOURNAL OF NATURAL MEDICINES (2013)

Article Biochemistry & Molecular Biology

The NCBI Taxonomy database

Scott Federhen

NUCLEIC ACIDS RESEARCH (2012)

Article Plant Sciences

KNApSAcK Family Databases: Integrated Metabolite-Plant Species Databases for Multifaceted Plant Research

Farit Mochamad Afendi et al.

PLANT AND CELL PHYSIOLOGY (2012)

Article Biochemical Research Methods

Spinach - A software library for simulation of spin dynamics in large spin systems

H. J. Hogben et al.

JOURNAL OF MAGNETIC RESONANCE (2011)

Article Biochemistry & Molecular Biology

BioMagResBank

Eldon L. Ulrich et al.

NUCLEIC ACIDS RESEARCH (2008)

Article Biochemical Research Methods

NAPROC-13:: a database for the dereplication of natural product mixtures in bioassay-guided protocols

Jose Luis Lopez-Perez et al.

BIOINFORMATICS (2007)

Article Chemistry, Analytical

Prediction of H-1 NMR chemical shifts using neural networks

J Aires-de-Sousa et al.

ANALYTICAL CHEMISTRY (2002)