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

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