InChI Full List of Publications & Presentations

InChI Full List of Publications & Presentations

 
TUCAN: A molecular identier and descriptor applicable to the whole periodic table from hydrogen to oganesson: JC Brammer, G Blanke, C Kellner, A Hoffmann, Sonja Herres-Pawlis, Ulrich Schatzschneider
{preprint, 2022.}
https://doi.org/10.21203/rs.3.rs-1466562/v1
Molecular Sonification for Molecule to Music Information Transfer.: Babak Mahjour, Jordan Bench, Rui Zhang, Jared Frazier, Tim Cernak
{preprint, 2022.}
https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6236172dd75627dbfb1e0c92/original/molecular-sonification-for-molecule-to-music-information-transfer.pdf
OntoPESScan: An Ontology for the Exploration of Potential Energy Surfaces: Angiras Menon, Laura Pascazio, Daniel Nurkowski, Feroz Farazi, Sebastian Mosbach, Jethro Akroyd, Markus Kraft
{Cambridge Centre for Comp Chem Eng preprint, 2022.}
https://como.ceb.cam.ac.uk/media/preprints/c4e_am2145_preprint_294.pdf
Machine Learning guided early drug discovery of small molecules: Nikhil Pillai, Aparajita Dasgupt, Sirimas Sudsakorn, Jennifer Fretlan, Panteleimon D.Mavroudis
{Drug Discovery Today,2022.}
https://doi.org/10.1016/j.drudis.2022.03.017
Launching a materials informatics initiative for industrial applications in materials science, chemistry, and engineering: Jeffrey M. Ting  and Corinne E. Lipscomb
{Pure and Applied Chemistry, vol. , no. , 2022.}
https://doi.org/10.1515/pac-2022-0101
Insight into the biotechnology potential of Alicyclobacillus tolerans from whole genome sequence analysis and genome-scale metabolic network modeling: Enuh Blaise Mangaa, Belma Nural Yaman, Pınar Aytar Celikac
{J Microbiological Methods pre-proof, 2022.}
https://doi.org/10.1016/j.mimet.2022.106459
SELFIES and the future of molecular string representations: Mario Krenn , Qianxiang Ai , Senja Barthel , Nessa Carson , Angelo Frei , Nathan C. Frey , Pascal Friederich , Theophile Gaudin , Alberto Alexander Gayle , Kevin Maik Jablonka , Rafael F. Lameiro , Dominik Lemm , Alston Lo Seyed Mohamad Moosavi , Jos ́e Manuel Napoles-Duarte , AkshatKumar Nigam, Robert Pollice , Kohulan Rajan , Ulrich Schatzschneider , Philippe Schwaller Marta Skreta , Berend Smit , Felix Strieth-Kalthoff , Chong Sun , Gary Tom , Guido Falk von Rudorff , Andrew Wang , Andrew White Adamo Young , Rose Yu , and Alan Aspuru-Guzik
{physics.chem-ph 31 Mar 2022.}
https://arxiv.org/pdf/2204.00056.pdf
The Psychonauts’ Benzodiazepines; Quantitative Structure-Activity Relationship (QSAR) Analysis and Docking Prediction of Their Biological Activity: Valeria Catalani, Michelle Botha , John Martin Corkery , Amira Guirguis, Alessandro Vento, Norbert Scherbaum, and Fabrizio Schifano
{Pharmaceuticals 2021,14,720, 2021.}
https://doi.org/ 10.3390/ph14080720
Exploration of Ultralarge Compound Collections for Drug Discovery: Wendy A. Warr, Marc C. Nicklaus, Christos A. Nicolaou, and Matthias Rarey
{J. Chem. Inf. Model. 2022, 62, 9, 2021–2034, 2022.}
https://doi.org/10.1021/acs.jcim.2c00224
Curation of a list of chemicals in biosolids from EPA National Sewage Sludge Surveys & Biennial Review Reports: Tess Richman, Elyssa Arnold & Antony J. Williams
{Sci Data 9, 180 (2022).}
https://doi.org/10.1038/s41597-022-01267-9
IUPAC specification for the FAIR management of spectroscopic data in chemistry (IUPAC FAIRSpec) – guiding principles: Robert M. Hanson , Damien Jeannerat , Mark Archibald , Ian J. Bruno , Stuart J. Chalk , Antony N. Davies , Robert J. Lancashire , Jeffrey Lang  and Henry S. Rzepa
{Pure and Applied Chemistry, vol. , no. , 2022.}
https://doi.org/10.1515/pac-2021-2009
Diet- and microbiota-related metabolite, 5-aminovaleric acid betaine (5-AVAB), in health and disease: Retu Haikonen, Olli Kärkkäinen, Ville Koistinen, Kati Hanhineva
{Trends in Endocrinology & Metabolism, 2022.}
https://doi.org/10.1016/j.tem.2022.04.004
Automated generation of molecular derivatives – DerGen software package: Ilia Kichev, Lyuben Borislavov, AliaTadjer
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https://doi.org/10.1016/j.matpr.2022.04.628
Analysing a billion reactions with the RInChI: Jonathan M. Goodman , Gerd Blanke  and Hans Kraut
{Pure and Applied Chemistry, vol. , no. , 2022.}
https://doi.org/10.1515/pac-2021-2008
A Systems Biology Workflow to Support the Diagnosis of Pyrimidine and Urea Cycle Disorders: DN Slenter, IMGM Hemel, CT Evelo, J Bierau…
{medRxiv, 2022}
https://doi.org/10.1101/2022.01.31.21265847
Compound–protein interaction prediction by deep learning: Databases, descriptors and models: Bing-Xue Du, Yuan Qina, Yan-Feng Jiang, Yi Xu, Siu-Ming Yiu, Hui Yu, Jian-Yu Shi
{Drug Discovery Today, 2022}
https://doi.org/10.1016/j.drudis.2022.02.023
Complex machine learning model needs complex testing: Examining predictability of molecular binding affinity by a graph neural network: T Nikolaienko, O Gurbych, M Druchok
{J Comp Chem 43, (2022) 10, 728-739.}
https://doi.org/10.1002/jcc.26831
Trends in coordination of rhenium organometallic complexes in the Protein Data Bank: A Brink, FJF Jacobs, JR Helliwell
{IUCrJ 9 (2022) 180-193.}
https://doi.org/10.1107/S2052252522000665
Molecular Design Learned from the Natural Product Porphyra-334: Molecular Generation via Chemical Variational Autoencoder versus Database Mining via Similarity Search, A Comparative Study: Yuki Harada, Makoto Hatakeyama, Shuichi Maeda, Qi Gao, Kenichi Koizumi, Yuki Sakamoto, Yuuki Ono, and Shinichiro Nakamura
{ACS Omega 2022, 7, 10, 8581–8590}
https://doi.org/10.1021/acsomega.1c06453