InChI Full List of Publications & Presentations

InChI Full List of Publications & Presentations

 
Pharmaceutical pollution: Prediction of environmental concentrations from national wholesales data: Samuel A. Welch, Kristine Olsen, Mohammad Nouri Sharikabad, Knut Erik Tollefsen, Merete Grung
{Open Res Europe 2:71 (2022).}
https://doi.org/10.12688/openreseurope.14129.1
Updating the Dermal Sensitisation Thresholds using an expanded dataset and an in silico expert system: Martyn L.Chiltona, Anne Marie Api, Robert S.Foster, G. FrankGerberick, MauraLavelle, Donna S.Macmillan, MihwaNa, Devin O'Brien, Catherine O'Leary-Steele, Mukesh Patel, David J.Ponting, David W.Roberts, Robert J.Safford, Rachael E.Tennant
{Reg Tox and Pharm (133) 105200, 2022.}
https://doi.org/10.1016/j.yrtph.2022.105200
canSAR chemistry registration and standardization pipeline: Daniela Dolciami, Eloy Villasclaras-Fernandez, Christos Kannas, Mirco Meniconi, Bissan Al-Lazikani, Albert A. Antolin
{ J Cheminform 14, 28 (2022). }
https://doi.org/10.1186/s13321-022-00606-7
Digital Discovery: Kohulan Rajan, Christoph Steinbeck and Achim Zielesny
{Digital Discovery, 2022, 1, 84}
DOI: 10.1039/d1dd00013f
Uni-Mol: A Universal 3D Molecular Representation Learning Framework: GengmoZhou1,2∗, ZhifengGao2∗†,QiankunDing2,HangZheng2 Hongteng Xu1, Zhewei Wei1, Linfeng Zhang2,3, Guolin Ke2
{ChemRxiv. Cambridge: Cambridge Open Engage; 2022; This content is a preprint and has not been peer-reviewed}
https://doi.org/10.26434/chemrxiv-2022-jjm0j
CrystalNets. jl: Identification of Crystal Topologies: Lionel Zoubritzky and François-Xavier Coudert
{ChemRxiv. Cambridge: Cambridge Open Engage; 2022; This content is a preprint and has not been peer-reviewed.}
https://doi.org/10.26434/chemrxiv-2022-bl6mf
The LOTUS initiative for open knowledge management in natural products research: Adriano Rutz, Maria Sorokina, Jakub Galgonek, Daniel Mietchen, Egon Willighagen, Arnaud Gaudry, James G Graham, Ralf Stephan, Roderic Page, Jiří Vondrášek, Christoph Steinbeck, Guido F Pauli, Jean-Luc Wolfender, Jonathan Bisson Is a corresponding author , Pierre-Marie Allard
{research eLife 11:e70780 (2022). https://doi.org/10.7554/eLife.70780}
https://doi.org/10.7554/eLife.70780
BioHackathon 2015: Semantics of data for life sciences and reproducible research: Naohisa Goto
{F1000Research, 9, 136.}
https://doi.org/10.12688/F1000RESEARCH.18236.1
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
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
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