InChI Full List of Publications & Presentations

InChI Full List of Publications & Presentations

 
De Novo Molecular Design with Chemical Language Models: Grisoni, F., Schneider, G.
{Artificial Intelligence in Drug Design (2022).}

A potential role of nitric oxide in postharvest pest control: A review: S.J.Granella, T.R.Bechlin; D.Christa; S.R.M.Coelho
{J Saudi Soc Ag Sci (2021).}
https://doi.org/10.1016/j.jssas.2021.12.002
Generative Chemical Transformer: Neural Machine Learning of Molecular Geometric Structures from Chemical Language via Attention: Hyunseung Kim; Jonggeol Na; Won Bo Lee
{J. Chem. Inf. Model. 2021, 61, 12, 5804–5814.}
https://doi.org/10.1021/acs.jcim.1c01289
CalcUS: An Open-Source Computational Chemistry Web Platform: Raphaël Robidas; Claude Y. Legault
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InChI version 1.06: now more than 99.99% reliable.: Goodman, Jonathan M.; Pletnev, Igor; Thiessen, Paul; Bolton, Evan; Heller, Stephen R.
{J Cheminform 13 40 (2021).}
https://www.doi.org/10.1186/s13321-021-00517-z
A machine-readable online database for rate coefficients in radical polymerization: Joren Van Herck, Simon Harrisson, Tanja Junkers
{Polymer Chemistry, Volume 12, Issue 25, Pages 3688-3692, July 2021}
https://doi.org/10.1039/d1py00544h
Toward a Comprehensive Treatment of Tautomerism in Chemoinformatics Including in InChI V2.: Dhaked, Devendra K.; Ihlenfeldt, Wolf-Dietrich; Patel, Hitesh; Delannée, Victorien; Nicklaus, Marc C.
{J Chem Inf Model 60 1253-1275 (2020).}

The ReIMAGINE Multimodal Warehouse: Using Artificial Intelligence for Accurate Risk Stratification of Prostate Cancer: Aida Santaolalla, Tim Hulsen, Jenson Davis, Hashim U. Ahmed, Caroline M. Moore, Shonit Punwani, Gert Attard, Neil McCartan, Mark Emberton, Anthony Coolen, Mieke Van Hemelrijck
{J Alzheimers Dis. 2020; 74(1): 213–225.}
https://dx.doi.org/10.3389%2Ffrai.2021.769582
Enabling Agile Clinical and Translational Data Warehousing: Platform Development and Evaluation: Helmut Spengler, Claudia Lang, Tanmaya Mahapatra, Ingrid Gatz, Klaus A Kuhn, Fabian Prasser
{JMIR Med Inform. 2020 Jul; 8(7): e15918.}
http://dx.doi.org/10.2196%2F15918
Tautomer Database: A Comprehensive Resource for Tautomerism Analyses.: Dhaked, Devendra K.; Guasch, Laura; Nicklaus, Marc C.
{J Chem Inf Model 60 1090-1100 (2020).}
https://www.inchi-trust.org/wp
Lists of Chemical Warfare Agents and Precursors from International Nonproliferation Frameworks: Structural Annotation and Chemical Fingerprint Analysis.: Costanzi, Stefano; Slavick, Charlotte K.; Hutcheson, Brent O.; Koblentz, Gregory D.; Cupitt, Richard T.
{J Chem Inf Model 60 4804-4816 (2020).}
https://www.inchi-trust.org/wp
Can an InChI for Nano Address the Need for a Simplified Representation of Complex Nanomaterials across Experimental and Nanoinformatics Studies?: Lynch, Iseult; Afantitis, Antreas; Exner, Thomas; Himly, Martin; Lobaskin, Vladimir; Doganis, Philip; Maier, Dieter; Sanabria, Natasha; Papadiamantis, Anastasios G.; Rybinska-Fryca, Anna; Gromelski, Maciej; Puzyn, Tomasz; Willighagen, Egon; Johnston, Blair D.; Gulumian, Mary; Matzke, Marianne; Green Etxabe, Amaia; Bossa, Nathan; Serra, Angela; Liampa, Irene; Harper, Stacey; Tämm, Kaido; Jensen, Alexander CØ; Kohonen, Pekka; Slater, Luke; Tsoumanis, Andreas; Greco, Dario; Winkler, David A.; Sarimveis, Haralambos; Melagraki, Georgia
{Nanomaterials (Basel) 10 (2020).}
https://www.inchi-trust.org/wp
Capturing mixture composition: an open machine-readable format for representing mixed substances.: Clark, Alex M.; McEwen, Leah R.; Gedeck, Peter; Bunin, Barry A.
{J Cheminform 11 33 (2019).}
https://www.doi.org/10.1186/s13321-019-0357-4
The Natural Products Atlas: An Open Access Knowledge Base for Microbial Natural Products Discovery.: van Santen, Jeffrey A.; Jacob, Grégoire; Singh, Amrit Leen; Aniebok, Victor; Balunas, Marcy J.; Bunsko, Derek; Neto, Fausto Carnevale; Castaño-Espriu, Laia; Chang, Chen; Clark, Trevor N.; Cleary Little, Jessica L.; Delgadillo, David A.; Dorrestein, Pieter C.; Duncan, Katherine R.; Egan, Joseph M.; Galey, Melissa M.; Haeckl, F. P. Jake; Hua, Alex; Hughes, Alison H.; Iskakova, Dasha; Khadilkar, Aswad; Lee, Jung-Ho; Lee, Sanghoon; LeGrow, Nicole; Liu, Dennis Y.; Macho, Jocelyn M.; McCaughey, Catherine S.; Medema, Marnix H.; Neupane, Ram P.; O'Donnell, Timothy J.; Paula, Jasmine S.; Sanchez, Laura M.; Shaikh, Anam F.; Soldatou, Sylvia; Terlouw, Barbara R.; Tran, Tuan Anh; Valentine, Mercia; van der Hooft, Justin J. J.; Vo, Duy A.; Wang, Mingxun; Wilson, Darryl; Zink, Katherine E.; Linington, Roger G.
{ACS Cent Sci 5 1824-1833 (2019).}
https://www.inchi-trust.org/wp
The CSD Drug Subset: The Changing Chemistry and Crystallography of Small Molecule Pharmaceuticals.: Bryant, Mathew J.; Black, Simon N.; Blade, Helen; Docherty, Robert; Maloney, Andrew G. P.; Taylor, Stefan C.
{J Pharm Sci 108 1655-1662 (2019).}
https://www.inchi-trust.org/wp
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).}
https://www.inchi-trust.org/wp
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).}
https://www.inchi-trust.org/wp
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).}
https://www.inchi-trust.org/wp
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).}
https://www.doi.org/10.1016/j.dib.2018.02.061
International chemical identifier for reactions (RInChI).: Grethe, Guenter; Blanke, Gerd; Kraut, Hans; Goodman, Jonathan M.
{J Cheminform 10 22 (2018).}
10.1186/s13321-018-0277-8