PubChem 2019 update: improved access to chemical data

By Sunghwan Kim, Jie Chen, Tiejun Cheng, Asta Gindulyte, Siqian He, Qingliang Li, Benjamin A. Shoemaker, Paul A. Thiessen, Bo Yu, L. Zaslavsky and 2 more. Nucleic Acids Res., 2018

2,935 citations recorded by the source corpus.

Abstract PubChem (https://pubchem.ncbi.nlm.nih.gov) is a key chemical information resource for the biomedical research community. Substantial improvements were made in the past few years. New data content was added, including spectral information, scientific articles mentioning chemicals, and information for food and agricultural chemicals. PubChem released new web interfaces, such as PubChem Target View page, Sources page, Bioactivity dyad pages and Patent View page. PubChem also released a major update to PubChem Widgets and introduced a new programmatic access interface, called PUG-View. This paper describes these new developments in PubChem.

Subfields: Computational Theory and Mathematics, Molecular Biology

View Paper: https://www.semanticscholar.org/paper/92a79ba7bb783b64069ca006206b05458a696b36

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Computational Theory and Mathematics

In Molecular Biology

Citations in the corpus

Current developments in Coot for macromolecular model building of Electron Cryo‐microscopy and Crystallographic Data (2019, methodology): “com), or PubChem.(38) Clarke and Labute(39) describe a method for the 2D depiction of protein-ligand complexes.”
All SMILES Variational Autoencoder (2019, methodology): “To address these difﬁculties, we curated an unsupervised dataset of 1.5 million molecules from the PubChem database [30], which we will make available upon publication.”
Understanding the diversity of the metal-organic framework ecosystem (2020, background): “The choice of the organic linker and the placement of functional groups are readily enumerated; one can take the large databases of organic molecules 28 as a rich source of the possible MOF linkers or functional groups.”
InChI version 1.06: now more than 99.99% reliable (2021, background): “National Center for Biotechnology Information, containing more than one hundred million structures [12].”
PubChem in 2021: new data content and improved web interfaces (2020, result): “To address these and other challenges, many changes have been made to PubChem since our latest update paper published in this journal (1).”
Artificial intelligence to deep learning: machine intelligence approach for drug discovery (2021, background): “Likewise, PubChem (https:// pubch em. ncbi. nlm. nih. gov/) [54] is a freely accessible chemical database that contains data of various chemical structures, including their biological, physical, chemical, and toxic properties [55].”
A review on machine learning approaches and trends in drug discovery (2021, background): “Currently, there are numerous public repositories 1 that store a large amount of useful data for the ﬁeld of drug discovery, such as DrugBank [12], PubChem [13], ChEMBL [14] or ZINC [15].”
Root functional traits explain root exudation rate and composition across a range of grassland species (2021, methodology): “PubChem (Kim et al., 2019) was used to further annotate metabolites for their pathway of origin to display higher level changes in the exudate metabolome.”
Computational Approaches in Preclinical Studies on Drug Discovery and Development (2020, background): “, 2018), PubChem (Kim et al., 2019), and ChEMBL (Gaulton et al.”