InChI Full List of Publications & Presentations

InChI Full List of Publications & Presentations

 
Naturally occurring plant-based anticancerous candidates as prospective ABCG2 inhibitors: an in silico drug discovery study: MAA Ibrahim, AHM Abdelrahman, EAA Badr…
{Molecular Diversity, Published Online: 2022-02-28}
https://doi.org/10.1007/s11030-022-10389-6
ABC-Net: a divide-and-conquer based deep learning architecture for SMILES recognition from molecular images: XC Zhang, JC Yi, GP Yang, CK Wu, TJ Hou, DS Cao
{Briefings in Bioinformatics 23, (2022) 2, bbac033.}
https://doi.org/10.1093/bib/bbac033
Human-Readable SMILES: Translating Cheminformatics to Chemistry: Diego Garay-Ruiz, Carles Bo
{ChemRxiv. Cambridge: Cambridge Open Engage; 2021;}
https://chemrxiv.org/engage/chemrxiv/article-details/60c756634c891931eaad4833
Reaction SPL-extension of a public document markup standard to chemical reactions: G Schadow, Y Borodina, V Delannée, WD Ihlenfeldt…
{ChemRxiv. Cambridge: Cambridge Open Engage; 2022}
https://chemrxiv.org/engage/chemrxiv/article-details/61e873330121b948b03266f2
Joint structural annotation of small molecules using liquid chromatography retention order and tandem mass spectrometry data: E Bach, E Schymanski, J Rousu
{bioRxiv, 2022}
https://doi.org/10.1101/2022.02.11.480137
Oxygen Isotope Exchange Reaction for Untargeted LC–MS Analysis: S Osipenko, A Zherebker, L Rumiantseva, O Kovaleva…
{ Journal of the American Society for Mass Spectrometry. 2022}
https://doi.org/10.1021/jasms.1c00383
Chemistry-informed Macromolecule Graph Representation for Similarity Computation, Unsupervised and Supervised Learning: S Mohapatra, J An, R Gómez Bombarelli
{2022 Mach. Learn.: Sci. Technol. 3 015028}
https://iopscience.iop.org/article/10.1088/2632-2153/ac545e
Drug repurposing approaches and validation through DISNET data: E Ugarte Carro
{Biblioteca ETSI Agrónomos (2022)}
https://oa.upm.es/69193/
DrugShot: querying biomedical search terms to retrieve prioritized lists of small molecules: E Kropiwnicki, A Lachmann, DJB Clarke, Z Xie…
{BMC Bioinformatics (2022) 23:76}
https://doi.org/10.1186/s12859-022-04590-5
High structure of EmrE reveals the mechanism of proton-coupled substrate transport: AA Shcherbakov, PJ Spreacker, AJ Dregni, Katherine A. Henzler-Wildman, https://doi.org/10.1038/s41467-022-28556-6 Mei Hong
{Nat Commun 13, 991 (2022).}
https://doi.org/10.1038/s41467-022-28556-6
A review of molecular representation in the age of machine learning: DS Wigh, JM Goodman, AA Lapkin
{Wiley Interdisciplinary Reviews: Computational …, 2022}
https://doi.org/10.1002/wcms.1603
Acyl-CoA Identification in Mouse Liver Samples Using the In Silico CoA-Blast Tandem Mass Spectral Library: U Keshet, T Kind, X Lu, S Devi, O Fiehn
{Anal. Chem. 2022, 94, 6, 2732–2739}
https://doi.org/10.1021/acs.analchem.1c03272
Yuel: Improving the Generalizability of Structure-Free Compound–Protein Interaction Prediction: J Wang, NV Dokholyan
{Chem. Inf. Model. 2022, 62, 3, 463–471}
https://doi.org/10.1021/acs.jcim.1c01531
Transformative choices towards a sustainable academic publishing system: M Kayal, J Ballard, E Kayal
{ Ideas in Ecology and Evolution 14 (2021).}
https://doi.org/10.24908/iee.2021.14.3.f
Organic materials repurposing, a data set for theoretical predictions of new applications for existing compounds: ÖH Omar, T Nematiaram, A Troisi, D Padula
{Scientific Data volume 9, Article number: 54 (2022) }
https://www.nature.com/articles/s41597-022-01142-7
WikiPathways: Integrating Pathway Knowledge with Clinical Data: DN Slenter, M Kutmon, EL Willighagen
{… Guide to the Diagnosis, Treatment, and …, 2022}
https://link.springer.com/chapter/10.1007/978-3-030-67727-5_73
Computational methods on food contact chemicals: Big data and in silico screening on nuclear receptors family: Pietro Cozzini; Francesca Cavaliere; Giulia Spaggiari; Gianluca Morelli; Marco Riani
{Chemosphere 292 (2022) 133422.}
https://doi.org/10.1016/j.chemosphere.2021.133422
Dynamic Buffer Management in Massively Parallel Systems: A Case on GPUs: Minh Pham; Hao Li; Yongke Yuan; Chengcheng Mou; Kandethody Ramachandran; Zichen Xu; Yicheng Tu
{}
https://cse.usf.edu/~tuy/pub/tech21-001.pdf
HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder: Tagir Akhmetshin; Arkadii Lin; Daniyar Mazitov; Evgenii Ziaikin; Timur Madzhidov; Alexandre Varnek
{ChemRxiv preprint and has not been peer-reviewed.}
https://chemrxiv.org/engage/chemrxiv/article-details/61aa38576d4e8f3bdba8aead
Data Centric Molecular Analysis and Evaluation of Hepatocellular Carcinoma Therapeutics Using Machine Intelligence-Based Tools: Rengul Cetin-Atalay; Deniz Cansen Kahraman; Esra Nalbat; Ahmet Sureyya Rifaioglu; Ahmet Atakan; Ataberk Donmez; Heval Atas; M. Volkan Atalay; Aybar C. Acar; Tunca Doğan
{J Gastrointestinal Cancer (2021)}