InChIs and Registry Numbers
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The Status of the IUPAC InChI Chemical Structure Standard
Boucher, R.; Heller, S.; McNaught, A.
Chem Int 39 (3) 47–47 (2017).
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InChI, the IUPAC International Chemical Identifier.
Heller, Stephen R.; McNaught, Alan; Pletnev, Igor; Stein, Stephen; Tchekhovskoi, Dmitrii
J Cheminform 7 23 (2015).
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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

GenSMILES: An enhanced validity conscious representation for inverse design of molecules
Arun Singh Bhadwal, Kamal Kumar, Neeraj Kumar
Knowledge-Based Systems, V 268 (2023) 110429, ISSN 0950-7051
DOI: https://doi.org/10.1016/j.knosys.2023.110429

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.
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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.
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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
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Unraveling compound taxonomies in untargeted metabolomics through artificial intelligence
Henrique dos Santos Silva
Dissertation for Master's Degree in Biochemistry Specialization in Biochemistry, U Lisbon, Portugal
DOI: http://hdl.handle.net/10451/56544

Recent advances in computational modeling of MOFs: From molecular simulations to machine learning
Hakan Demir, Hilal Daglar, Hasan Can Gulbalkan, Gokhan Onder Aksu, Seda Keskin
Coordination Chemistry Reviews v 484, (1 June 2023) 215112
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Combining Machine Learning with Physical Knowledge in Thermodynamic Modeling of Fluid Mixtures
Fabian Jirasek and Hans Hasse
Ann Rev of Chem and Bio Eng, Vol 14 (June 2023)
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Transformer Performance for Chemical Reactions: Analysis of Different Predictive and Evaluation Scenarios
Fernando Jaume-Santero, Alban Bornet*, Alain Valery, Nona Naderi, David Vicente Alvarez, Dimitrios Proios, Anthony Yazdani, Colin Bournez, Thomas Fessard, and Douglas Teodoro
J. Chem. Inf. Model. 2023, 63, 7, 1914–1924
DOI: https://doi.org/10.1117/12.2667694

Yuel: Improving the Generalizability of Structure-Free Compound–Protein Interaction Predictions
J Wang, NV Dokholyan
Chem. Inf. Model (2022) 463–471
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Automatic kinetic model generation: a novel modeling approach for liquid-phase processes
Gust Popelier
Dissertation for Master of Science in Chemical Engineering, Ghent U (2022).
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Biosynthesis and Biological Profiling of Collinolactone and Semisynthetic Derivatives and MetaboIDent, a Novel Tool for Automated Dereplication
JC Schmid
Ph D Dissertation; Mathematics and Natural Sciences. Eberhard Karls University of Tübingen.
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Combustion, Chemistry, and Carbon Neutrality
Katharina Kohse-Höinghaus
Proceedings Volume 12566, 5th Int Conf on Comp Info Sci & AI (CISAI 2022); 1256628 (2023)
DOI: https://doi.org/10.1021/acs.chemrev.2c00828

VisMole: a molecular representation based on voxel for molecular property prediction
Qiang Tong, Jiahao Shen, Xiulei Liu
5th Int Conf on Comp Inf Sci & AI (CISAI 2022) (March 2023) 1256628
DOI: https://doi.org/10.1117/12.2667694

Physicochemical properties, drug likeness, ADMET, DFT studies, and in vitro antioxidant activity of oxindole derivatives
Imad Ahmad, Haroon Khan, Goncagül Serdaroğlu
Comp Bio and Chem 104 (2023) 107861
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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)
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Convolutional neural networks (CNNs): concepts and applications in pharmacogenomicsConvolutional neural networks (CNNs): concepts and applications in pharmacogenomics
Vaz, Joel Markus; Balaji, S.
Mol Divers 25 1569-1584 (2021)
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