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Journal of Chemical Information and Modeling|August 21, 2023
Quantum Machine Learning Predicting ADME-Tox Properties in Drug DiscoveryAmandeep Singh Bhatia, Mandeep Kaur Saggi, Sabre KaisJournal of Chemical Information and Modeling|August 21, 2023
Explainable Supervised Machine Learning Model To Predict Solvation Gibbs EnergyJosé Ferraz-Caetano, Filipe Teixeira, M Natália D S CordeiroJournal of Chemical Information and Modeling|August 17, 2023
Immobilization of Cellulase Enzymes on Single-Walled Carbon Nanotubes for Recycling of Enzymes and Better Yield of Bioethanol Using Computer SimulationsShubhashree Barik, Akarsh Kumar Dash, Moumita SaharayJournal of Chemical Information and Modeling|August 15, 2023
Evaluating the Use of Graph Neural Networks and Transfer Learning for Oral Bioavailability PredictionSherwin S S Ng, Yunpeng LuJournal of Chemical Information and Modeling|August 24, 2023
Collaborative SAR Modeling and Prospective In Vitro Validation of Oxidative Stress Activation in Human HepG2 CellsOlivier J M Béquignon, Jose C Gómez-Tamayo, Eelke B Lenselink, et al.Journal of Chemical Information and Modeling|August 24, 2023
Property Prediction and Structural Feature Extraction of Polyimide Materials Based on Machine LearningHan Zhang, Haoyuan Li, Hanshen Xin, et al.Journal of Chemical Information and Modeling|July 31, 2023
Computational Peptide Design Cotargeting Glucagon and Glucagon-like Peptide-1 ReceptorsShubham Vishnoi, Shayon Bhattacharya, Erica M Walsh, et al.Journal of Chemical Information and Modeling|October 23, 2023
HGMMX: Host Gut Microbiota Metabolism Xenobiotics DatabaseAnton S Kolodnitsky, Nikita S Ionov, Anastasia V Rudik, et al.Journal of Chemical Information and Modeling|October 11, 2023
A Comparative Analysis of Data Synthesis Techniques to Improve Classification Accuracy of Raman Spectroscopy DataAaron R Flanagan, Frank G GlavinJournal of Chemical Information and Modeling|October 26, 2023
Small-Molecule Conformer Generators: Evaluation of Traditional Methods and AI Models on High-Quality Data SetsZhe Wang, Haiyang Zhong, Jintu Zhang, et al.Pageof 909