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• Oja, M.; Maran, U. Quantitative structure-permeability relationships at various pH values for acidic and basic drugs and drug-like compounds. SAR QSAR Environ. Res. 2015, 26, 701-719. 

  Published: Mare Oja, Uko Maran (2015-08-17)

  Toxicokinetics Regression
• Belfield, S. J.; Cronin, M. T. D.; Enoch, S. J.; Firman, J. W. Guidance for Good Practice in the Application of Machine Learning in Development of Toxicological Quantitative Structure-Activity Relationships (QSARs). PLOS ONE, 2023, 18, e0282924. 

  Published: Georgios Chrysochoou, Sulev Sild (2024-10-21)

  Regression
• Toots, K. M.; Sild, S.; Leis, J.; Acree, W. E.; Maran, U. Exploring the influence of ionic liquid anion structure on gas-ionic liquid partition coefficients of organic solutes using machine learning. Langmuir, 2024, 40, 23714–23728 

  Published: Karl Marti Toots, Sulev Sild, Jaan Leis, William E. Acree, Uko Maran (2024-09-02)

  Regression
• Piir, G.; Sild, S.; Maran, U. Interpretable machine learning for the identification of estrogen receptor agonists, antagonists, and binders. Chemosphere 2024, 347, 140671. 

  Published: Geven Piir, Sulev Sild, Uko Maran (2023-09-14)

  HumanHealth Classification PredictFromStructure
• Akinola, L. K.; Uzairu, A.; Shallangwa, G. A.; Abechi, S. E. Development of binary classification models for grouping hydroxylated polychlorinated biphenyls into active and inactive thyroid hormone receptor agonists. SAR and QSAR in Environmental Research 2023, 34, 267–284. 

  Published: Geven Piir (2025-05-07)

  HumanHealth Regression
• Zukić, S.; Osmanović, A.; Harej, A.; Kraljević Pavelić, S.; Špirtović-Halilović, S.; Veljović, E.; Roca, S.; Trifunović, S.; Završnik, D.; Maran, U. Data driven modelling of substituted pyrimidine and uracil-based derivatives validated with newly synthesized and antiproliferative evaluated compounds. Int. J. Mol. Sci. 2024, 25, 9390 

  Published: Selma Zukic, Uko Maran (2024-08-21)

  Regression
• Käärik, M.; Krjukova, N.; Maran, U.; Oja, M.; Piir, G.; Leis, J. Nanomaterial texture-based machine learning of ciprofloxacin adsorption on nanoporous carbon. Int. J. Mol. Sci. 2024, 25, 11696. 

  Published: Maike Käärik, Nadežda Krjukova, Uko Maran, Mara Oja, Geven Piir, Jaan Leis (2024-10-25)

  Regression
• Hewitt, M.; Madden, J.C.; Rowe, P.H.; Cronin, M.T.D. Structure-based modelling in reproductive toxicology: (Q)SARs for the placental barrier. SAR QSAR Environ. Res. 2007, 18, 57-76. 

  Published: Sam Belfield (2024-03-07)

  Toxicokinetics Regression
• Beljkas, M.; Zukic, S.; Mirjacic Martinovic, K.; Djuric, A.; Vuletic, A.; Corinne, J.; Hölzel, J.; Böttger, E.; Gajić, M.; Santibanez F, J.; Stark, H.; Živković, A.; Srdic-Rajic, T.; Arimondo, P.; Maran, U.; Nikolic, K.; Petkovic, M.; Oljacic, S. Molecular Docking, Machine Learning-Guided Design, Synthesis, and Biological Evaluation of Novel Multitarget HDAC/ROCK Inhibitors. ChemRxiv 2025. 

  Published: Selma Zukic, Milan Beljkas (2025-05-13)

  Regression