RedPred, a machine learning model for the prediction of redox reaction energies of the aqueous organic electrolytes by Murat Cihan Sorkun, Elham Nour Ghassemi, Cihan Yatbaz, J.M. Vianney A. Koelman, Süleyman Er

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Computational Molecular Science for the Nutritional Industry by Martin G. Grigorov

Subjects: “…Cheminformatics…”
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Characterizing ABC-Transporter Substrate-Likeness Using a Clean-Slate Genetic Background by Artem Sokolov, Stephanie Ashenden, Stephanie Ashenden, Nil Sahin, Nil Sahin, Richard Lewis, Nurdan Erdem, Elif Ozaltan, Andreas Bender, Frederick P. Roth, Frederick P. Roth, Frederick P. Roth, Murat Cokol, Murat Cokol, Murat Cokol, Murat Cokol

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Ligand-based discovery of coronavirus main protease inhibitors using MACAW molecular embeddings by Jie Dong, Mihayl Varbanov, Stéphanie Philippot, Fanny Vreken, Wen-bin Zeng, Vincent Blay

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Machine learning approaches to study the structure-activity relationships of LpxC inhibitors by Tianshi Yu, Li Chuin Chong, Chanin Nantasenamat, Nuttapat Anuwongcharoen, Theeraphon Piacham

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Natural product databases for drug discovery: Features and applications by Tao Zeng, Jiahao Li, Ruibo Wu

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A Brief Review of Machine Learning-Based Bioactive Compound Research by Jihye Park, Bo Ram Beck, Hoo Hyun Kim, Sangbum Lee, Keunsoo Kang

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Scaffold Generator: a Java library implementing molecular scaffold functionalities in the Chemistry Development Kit (CDK) by Jonas Schaub, Julian Zander, Achim Zielesny, Christoph Steinbeck

Subjects: “…Cheminformatics…”
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Novel 3,9-Disubstituted Acridines with Strong Inhibition Activity against Topoisomerase I: Synthesis, Biological Evaluation and Molecular Docking Study by Kristína Krochtová, Annamária Halečková, Ladislav Janovec, Michaela Blizniaková, Katarína Kušnírová, Mária Kožurková

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Development of the InTelligence And Machine LEarning (TAME) Toolkit for Introductory Data Science, Chemical-Biological Analyses, Predictive Modeling, and Database Mining for Enviro... by Kyle Roell, Lauren E. Koval, Lauren E. Koval, Rebecca Boyles, Grace Patlewicz, Caroline Ring, Cynthia V. Rider, Cavin Ward-Caviness, David M. Reif, Ilona Jaspers, Ilona Jaspers, Ilona Jaspers, Ilona Jaspers, Ilona Jaspers, Rebecca C. Fry, Rebecca C. Fry, Rebecca C. Fry, Julia E. Rager, Julia E. Rager, Julia E. Rager, Julia E. Rager

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Machine learning prediction of copper ion interference with mercury ion fluorescence signals in food heavy metal detection by SONG Fangliang, LIANG Ying, DONG Jie, WANG Xuejie, QIAN Jie

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Artificial Intelligence/Machine Learning-Driven Small Molecule Repurposing via Off-Target Prediction and Transcriptomics by Mohan Rao, Eric McDuffie, Clifford Sachs

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Editorial: Computational chemogenomics: In silico tools in pharmacological research and drug discovery by Norberto Sánchez-Cruz, Norberto Sánchez-Cruz, Eli Fernandez-de Gortari, José L. Medina-Franco

Subjects: “…cheminformatics…”
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Prediction of the coefficient of linear thermal expansion for the amorphous homopolymers based on chemical structure using machine learning by Ekaterina Gracheva, Guillaume Lambard, Sadaki Samitsu, Keitaro Sodeyama, Ayako Nakata

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A Machine Learning-Based Study of Li⁺ and Na⁺ Metal Complexation with Phosphoryl-Containing Ligands for the Selective Extraction of Li⁺ from Brine by Natalia Kireeva, Vladimir E. Baulin, Aslan Yu. Tsivadze

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Assembly and Curation of Lists of Per- and Polyfluoroalkyl Substances (PFAS) to Support Environmental Science Research by Antony J. Williams, Linda G. T. Gaines, Christopher M. Grulke, Charles N. Lowe, Gabriel F. B. Sinclair, Vicente Samano, Inthirany Thillainadarajah, Bryan Meyer, Grace Patlewicz, Ann M. Richard

Subjects: “…cheminformatics…”
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Can AI Help Improve Water Quality? Towards the Prediction of Degradation of Micropollutants in Wastewater by Hiroko Satoh, Jasmin Hafner, Jürg Hutter, Kathrin Fenner

Subjects: “…Cheminformatics…”
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Identification and Analytical Characterization of a Novel Synthetic Cannabinoid-Type Substance in Herbal Material in Europe by Emmanouil D. Tsochatzis, Joao Alberto Lopes, Margaret V. Holland, Fabiano Reniero, Giovanni Palmieri, Claude Guillou

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Integrative computational analysis of anti-influenza potential in Caesalpinia mimosoides Lamk hydroethanolic extract by Anuwatchakij Klamrak, Shaikh Shahinur Rahman, Napapuch Nopkuesuk, Jaran Nabnueangsap, Jaraspim Narkpuk, Piyapon Janpan, Yutthakan Saengkun, Thananya Soonkum, Supawadee Sriburin, Samaporn Teeravechyan, Poramet Sitthiwong, Nisachon Jangpromma, Sirinan Kulchat, Kiattawee Choowongkomon, Rina Patramanon, Arunrat Chaveerach, Jureerut Daduang, Sakda Daduang

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Nanopore Event-Transduction Signal Stabilization for Wide pH Range under Extreme Chaotrope Conditions by Stephen Winters-Hilt, Alexander Stoyanov

Subjects: “…channel current cheminformatics…”
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