InChIs and Registry Numbers
Leigh, Jeffrey
J Cheminform 13 40 (2021).
DOI: https://doi.org/10.1515/ci.2012.34.6.23

The Status of the IUPAC InChI Chemical Structure Standard
Boucher, R.; Heller, S.; McNaught, A.
Chem Int 39 (3) 47–47 (2017).
DOI: https://doi.org/10.1515/ci-2017-0316

InChI, the IUPAC International Chemical Identifier.
Heller, Stephen R.; McNaught, Alan; Pletnev, Igor; Stein, Stephen; Tchekhovskoi, Dmitrii
J Cheminform 7 23 (2015).
DOI: https://www.doi.org/10.1186/s13321-015-0068-4

Many InChIs and Quite Some Feat
Warr, Wendy A.
J Comput Aid Mol Des 29 (8), 681–694 (2015).
DOI: https://doi.org/10.1007/s10822-015-9854-3

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.
DOI: https://arxiv.org/pdf/2204.00056.pdf

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.
DOI: https://doi.org/10.1093/bib/bbac033

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
DOI: https://chemrxiv.org/engage/chemrxiv/article-details/61e873330121b948b03266f2

Human-Readable SMILES: Translating Cheminformatics to Chemistry
Diego Garay-Ruiz, Carles Bo
ChemRxiv. Cambridge: Cambridge Open Engage; 2021;
DOI: https://chemrxiv.org/engage/chemrxiv/article-details/60c756634c891931eaad4833

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.
DOI: https://doi.org/10.1101/2022.03.08.483448

Reconstruction of lossless molecular representations
Umit V. Ucak, Islambek Ashyrmamatov, and Juyong Lee
chemRxiv preprint 2022.
DOI: https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/62273eb250b6211bf1ed8132/original/reconstruction-of-lossless-molecular-representations.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.
DOI: https://doi.org/10.1016/j.drudis.2022.03.017

MolGenSurvey: A Systematic Survey in Machine Learning Models for Molecule Design
Yuanqi Du, Tianfan Fu, Jimeng Sun, Shengchao Liu
JOURNAL OF LATEX CLASS FILES, VOL. 14, NO. 8, AUGUST 2015.
DOI: https://scholar.google.com/scholar_url?url=https://arxiv.org/pdf/2203.14500&hl=en&sa=X&d=11912729450092978116&ei=5mRHYo7GL5GJmwH9jKuIDA&scisig=AAGBfm2A2bPRrJ3sTNGpuKj9ix3SdzmTHg&oi=scholaralrt&hist=XkF1yqEAAAAJ:14262565674548175021:AAGBfm0uWO8vxmHzWni4rLbVw6MFcfqxLg&html=&pos=1&folt=cit&fols=

Analysing a billion reactions with the RInChI
Jonathan M. Goodman , Gerd Blanke  and Hans Kraut
Pure and Applied Chemistry, vol. , no. , 2022.
DOI: https://doi.org/10.1515/pac-2021-2008

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.
DOI: https://doi.org/10.1016/j.tem.2022.04.004

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.
DOI: https://doi.org/10.1515/pac-2021-2009

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).
DOI: https://doi.org/10.1038/s41597-022-01267-9

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)
DOI:

Using deep neural networks to explore chemical space
Martin Vogt
Expert Opinion on Drug Disc (2021).
DOI: https://doi.org/10.1080/17460441.2022.2019704

A computer-aided drug design approach to discover tumour suppressor p53 protein activators for colorectal cancer therapy
Rui P.S. Patrício, Paula A. Videirab, Florbela Pereira
Bioorganic & Medicinal Chemistry 53, 116530 (2022).
DOI: https://doi.org/10.1016/j.bmc.2021.116530

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