InChI Full List of Publications & Presentations

InChI Full List of Publications & Presentations

 
BioHackathon 2015: Semantics of data for life sciences and reproducible research: Naohisa Goto
{F1000Research, 9, 136.}
https://doi.org/10.12688/F1000RESEARCH.18236.1
Nutrient concentrations in food display universal behavior: G Menichetti, AL Barabási
{Nature Food volume 3, pages 375–382 (2022)}
https://www.nature.com/articles/s43016-022-00511-0
Object approach to the organic molecule representation: Yehor S. Malets
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COMPARISON OF NON-LEARNED AND LEARNED MOLECULE REPRESENTATIONS FOR CATALYST DISCOVERY: Qianqian Yao
{MS Thesis, N Dakota State U}
https://library.ndsu.edu/ir/bitstream/handle/10365/32331/Comparison%20of%20Non-Learned%20and%20Learned%20Molecule%20Representations%20for%20Catalyst%20Discovery.pdf?sequence=1
CAS Common Chemistry in 2021: Expanding Access to Trusted Chemical Information for the Scientific Community: Andrea Jacobs, Dustin Williams, Katherine Hickey, Nathan Patrick, Antony J. Williams, Stuart Chalk, Leah McEwen, Egon Willighagen, Martin Walker, Evan Bolton, Gabriel Sinclair, Adam Sanford
{J. Chem. Inf. Model. 2022, XXXX, XXX, XXX-XXX}
https://doi.org/10.1021/acs.jcim.2c00268
The Next Frontier of Environmental Unknowns: Substances of Unknown or Variable Composition, Complex Reaction Products, or Biological Materials (UVCBs): Adelene Lai, Alex M. Clark, Beate I. Escher, Marc Fernandez, Leah R. McEwen, Zhenyu Tian, Zhanyun Wang, Emma L. Schymanski
{Environ. Sci. Technol. 2022.}
https://doi.org/10.1021/acs.est.2c00321
MolMiner: You only look once for chemical structure recognition: Y Xu, J Xiao, CH Chou, J Zhang, J Zhu, Q Hu, H Li, Ningsheng Han, Bingyu Liu, Shuaipeng Zhang, Jinyu Han, Zhen Zhang, Shuhao Zhang, Weilin Zhang, Luhua Lai, Jianfeng Pei
{arXiv:2205.11016v1}
https://doi.org/10.48550/arXiv.2205.11016
INPUT: An intelligent network pharmacology platform unique for traditional Chinese medicine: Xianhai Lia, QiangTang, Fanbo Menga, Pufeng Duc, Wei Chen
{Comp and Struc Biotech J 20, 1345-1351. 2022.}
https://doi.org/10.1016/j.csbj.2022.03.006
Reconstruction of lossless molecular representations: Umit V. Ucak, Islambek Ashyrmamatov, and Juyong Lee
{chemRxiv preprint 2022.}
https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/62273eb250b6211bf1ed8132/original/reconstruction-of-lossless-molecular-representations.pdf
Bayesian multi-model-based 13C15N-metabolic flux analysis quantifies carbon-nitrogen metabolism in mycobacteria: Khushboo Borah, Martin Bey, Ye Xu, Jim Barber, Catia Costa, Jane Newcombe, Khushboo Borah, Martin Bey, Ye Xu, Jim Barber, Catia Costa, Jane Newcombe, Axel Theorell, Melanie J Bailey, Dany JV Beste, Johnjoe McFadden, Katharina Nöh
{bioRxiv preprint 2022.}
https://doi.org/10.1101/2022.03.08.483448
A general procedure for rounding m/z values in low-resolution mass spectra: Mikhail Khrisanfov, Andrey Samokhin
{Rapid Comm in Mass Spec Volume36, Issue11 2022.}
https://doi.org/10.1002/rcm.9294
Data Resource for Prediction of Gas-Phase Thermodynamic Properties of Small Molecules: William Bains, Janusz Jurand Petkowski , Zhuchang Zhan and Sara Seager
{Molecules.Data 7,33 2022.}
https//doi.org/10.3390/data7030033
Predicting biochemical and physiological effects of natural products from molecular structures using machine learning: Junhyeok Jeon, Seongmo Kang, Hyun Uk Kim
{Natural Product Reports,38, Issue 11, 1954-1966, 2021.}
https://doi.org/10.1039/d1np00016k
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
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