AI/ML Papers Using InChI

Papers Citing InChI and Using Various AI/ML Applications

Automated evaluation of consistency within the PubChem Compound database.
Dashti, Hesam; Wedell, Jonathan R.; Westler, William M.; Markley, John L.; Eghbalnia, Hamid R.
Sci Data 6 190023 (2019).
Identifying natural compounds as multi-target-directed ligands against Alzheimer’s disease: an in silico approach.
Ambure, Pravin; Bhat, Jyotsna; Puzyn, Tomasz; Roy, Kunal
J Biomol Struct Dyn 37 1282-1306 (2019).
LAS: A Lipid Annotation Service Capable of Explaining the Annotations It Generates.
Fernández-López, Mariano; Gil-de-la-Fuente, Alberto; Godzien, Joanna; Rupérez, Francisco J.; Barbas, Coral; Otero, Abraham
Comput Struct Biotechnol J 17 1113-1122 (2019).
A dataset of small molecules triggering transcriptional and translational cellular responses.
Koch, Mathilde; Pandi, Amir; Delépine, Baudoin; Faulon, Jean-Loup
Data Brief 17 1374-1378 (2018).
Physicochemical Property Labels as Molecular Descriptors for Improved Analysis of Compound-Protein and Compound-Compound Networks.
Kotera, Masaaki
Methods Mol Biol 1825 211-225 (2018).
PubChem chemical structure standardization.
Hähnke, Volker D.; Kim, Sunghwan; Bolton, Evan E.
J Cheminform 10 36 (2018).
An Overview of Chemical Profiles, Antioxidant and Antimicrobial Activities of Commercial Vegetable Edible Oils Marketed in Japan.
Xuan, Tran Dang; Gangqiang, Gu; Minh, Truong Ngoc; Quy, Tran Ngoc; Khanh, Tran Dang
Foods 7 (2018).
Deposits in the lungs of Kwädąy Dän Ts’ìnchį man: Characterization by a combination of analytical microscopical methods.
Monsalve, M. Victoria; Humphrey, Elaine; Yueyang, Shen; Schulze, H. Georg; Atkins, Chad G.; Blades, Michael W.; Konorov, Stanislav O.; Turner, Robin F. B.; Walker, David C.
Am J Phys Anthropol 167 337-347 (2018).
Unique Identifiers for Small Molecules Enable Rigorous Labeling of Their Atoms
Dashti, Hesam; Westler, William M.; Markley, John L.; Eghbalnia, Hamid R.
Sci Data 4 (1) 170073 (2017).
Computational Prediction of Electron Ionization Mass Spectra to Assist in GC/MS Compound Identification.
Allen, Felicity; Pon, Allison; Greiner, Russ; Wishart, David
Anal Chem 88 7689-7697 (2016).
DOI: 10.1021/acs.analchem.6b01622