1. Brandmaier, S.; Peijnenburg, W.; Durjava, M. K.; Kolar, B.; Gramatica, P.; Papa, E.; Bhhatarai, B.; Kovarich, S.; Cassani, S.; Roy, P. P.; Rahmberg, M.; Oberg, T.; Jeliazkova, N.; Golsteijn, L.; Comber, M.; Charochkina, L.; Novotarskyi, S.; Sushko, I.; Abdelaziz, A.; D'Onofrio, E.; Kunwar, P.; Ruggiu, F.; Tetko, I. V., The QSPR-THESAURUS: the online platform of the CADASTER project. Altern Lab Anim 2014, 42 (1), 13-24.
2. Cassotti, M.; Ballabio, D.; Consonni, V.; Mauri, A.; Tetko, I. V.; Todeschini, R., Prediction of acute aquatic toxicity toward Daphnia magna by using the GA-kNN method. Altern Lab Anim 2014, 42 (1), 31-41.
3. Chavan, S.; Nicholls, I. A.; Karlsson, B. C.; Rosengren, A. M.; Ballabio, D.; Consonni, V.; Todeschini, R., Towards global QSAR model building for acute toxicity: munro database case study. Int J Mol Sci 2014, 15 (10), 18162-74.
4. de la Casa-Resino, I.; Navas, J. M.; Fernandez-Cruz, M. L., Chlorotriazines do not activate the aryl hydrocarbon receptor, the oestrogen receptor or the thyroid receptor in in vitro assays. Altern Lab Anim 2014, 42 (1), 25-30.
5. Dimzon, I. K.; Knepper, T. P., Degree of Deacetylation of Chitosan by Infrared Spectroscopy and Partial Least Squares. Int J Biol Macromol 2014, 72, 939-945.
6. Ehret, J.; Vijver, M.; Peijnenburg, W., The application of QSAR approaches to nanoparticles. Altern Lab Anim 2014, 42 (1), 43-50.
7. Ieromina, O.; Peijnenburg, W. J.; de Snoo, G.; Muller, J.; Knepper, T. P.; Vijver, M. G., Impact of imidacloprid on Daphnia magna under different food quality regimes. Environ. Toxicol. Chem. 2014, 33 (3), 621-31.
8. Ieromina, O.; Peijnenburg, W. J.; de Snoo, G. R.; Vijver, M. G., Population responses of Daphnia magna, Chydorus sphaericus and Asellus aquaticus in pesticide contaminated ditches around bulb fields. Environmental pollution 2014, 192, 196-203.
9. Kustov, L.; Tiras, K.; Al-Abed, S.; Golovina, N.; Ananyan, M., Estimation of the toxicity of silver nanoparticles by using planarian flatworms. Altern Lab Anim 2014, 42 (1), 51-8.
10. Lammel, T.; Boisseaux, P.; Navas, J. M., Potentiating effect of graphene nanomaterials on aromatic environmental pollutant-induced cytochrome P450 1A expression in the topminnow fish hepatoma cell line PLHC-1. Environ Toxicol 2014.
11. Lammel, T.; Navas, J. M., Graphene nanoplatelets spontaneously translocate into the cytosol and physically interact with cellular organelles in the fish cell line PLHC-1. Aquat Toxicol 2014, 150, 55-65.
12. Pirovano, A.; Huijbregts, M. A.; Ragas, A. M.; Veltman, K.; Hendriks, A. J., Mechanistically-based QSARs to describe metabolic constants in mammals. Altern Lab Anim 2014, 42 (1), 59-69.
13. Rathore, R.; Schramm, K. W., Ethoxyresorufin-O-deethylase (EROD) activity modulation of 2,3,7,8-tetrachlorodibenzo-p-dioxin and 3,3',4,4',5-pentachlorobiphenyl (PCB 126) in the presence of aqueous suspensions of nano-C60. Altern Lab Anim 2014, 42 (1), 71-80.
14. Sahigara, F.; Ballabio, D.; Todeschini, R.; Consonni, V., Assessing the Validity of QSARs for Ready Biodegradability of Chemicals: An Applicability Domain Perspective. Curr Comput Aided Drug Des 2014.
15. Song, L.; Connolly, M.; Fernandez-Cruz, M. L.; Vijver, M. G.; Fernandez, M.; Conde, E.; de Snoo, G. R.; Peijnenburg, W. J.; Navas, J. M., Species-specific toxicity of copper nanoparticles among mammalian and piscine cell lines. Nanotoxicology 2014, 8 (4), 383-93.
16. Tetko, I. V.; Schramm, K. W.; Knepper, T.; Peijnenburg, W. J.; Hendriks, A. J.; Navas, J. M.; Nicholls, I. A.; Oberg, T.; Todeschini, R.; Schlosser, E.; Brandmaier, S., Experimental and theoretical studies in the EU FP7 Marie Curie Initial Training Network Project, Environmental ChemOinformatics (ECO). Altern Lab Anim 2014, 42 (1), 7-11.
17. Vorberg, S.; Tetko, I. V., Modeling the Biodegradability of Chemical Compounds Using the Online CHEmical Modeling Environment (OCHEM). Mol. Inf. 2014, 33 (1), 73-85.
18. Brandmaier, S.; Tetko, I. V., Robustness in experimental design: A study on the reliability of selection approaches. Comput Struct Biotechnol J 2013, 7, e201305002.
19. Connolly, M.; Perez, Y.; Mann, E.; Herradon, B.; Fernandez-Cruz, M. L.; Navas, J. M., Peptide-biphenyl hybrid-capped AuNPs: stability and biocompatibility under cell culture conditions. Nanoscale research letters 2013, 8 (1), 315.
20. Dimzon, I. K.; Ebert, J.; Knepper, T. P., The interaction of chitosan and olive oil: effects of degree of deacetylation and degree of polymerization. Carbohydrate polymers 2013, 92 (1), 564-70.
21. Fernandez-Cruz, M. L.; Lammel, T.; Connolly, M.; Conde, E.; Barrado, A. I.; Derick, S.; Perez, Y.; Fernandez, M.; Furger, C.; Navas, J. M., Comparative cytotoxicity induced by bulk and nanoparticulated ZnO in the fish and human hepatoma cell lines PLHC-1 and Hep G2. Nanotoxicology 2013, 7 (5), 935-52.
22. Lammel, T.; Boisseaux, P.; Fernandez-Cruz, M. L.; Navas, J. M., Internalization and cytotoxicity of graphene oxide and carboxyl graphene nanoplatelets in the human hepatocellular carcinoma cell line Hep G2. Particle and fibre toxicology 2013, 10, 27.
23. Mansouri, K.; Ringsted, T.; Ballabio, D.; Todeschini, R.; Consonni, V., Quantitative structure-activity relationship models for ready biodegradability of chemicals. J. Chem. Inf. Model. 2013, 53 (4), 867-78.
24. Oprisiu, I.; Novotarskyi, S.; Tetko, I. V., Modeling of non-additive mixture properties using the Online CHEmical database and Modeling environment (OCHEM). J. Cheminform. 2013, 5 (1), 4.
25. Sahigara, F.; Ballabio, D.; Todeschini, R.; Consonni, V., Defining a novel k-nearest neighbours approach to assess the applicability domain of a QSAR model for reliable predictions. J. Cheminform. 2013, 5 (1), 27.
26. Tetko, I. V.; Novotarskyi, S.; Sushko, I.; Ivanov, V.; Petrenko, A. E.; Dieden, R.; Lebon, F.; Mathieu, B., Development of dimethyl sulfoxide solubility models using 163 000 molecules: using a domain applicability metric to select more reliable predictions. J. Chem. Inf. Model. 2013, 53 (8), 1990-2000.
27. Tetko, I. V.; Sopasakis, P.; Kunwar, P.; Brandmaier, S.; Novoratskyi, S.; Charochkina, L.; Prokopenko, V.; Peijnenburg, W. J., Prioritisation of polybrominated diphenyl ethers (PBDEs) by using the QSPR-THESAURUS web tool. Altern Lab Anim 2013, 41 (1), 127-35.
28. Todeschini, R.; Ballabio, D.; Consonni, V.; Sahigara, F.; Filzmoser, P., Locally centred Mahalanobis distance: a new distance measure with salient features towards outlier detection. Anal Chim Acta 2013, 787, 1-9.
29. Brandmaier, S.; Sahlin, U.; Tetko, I. V.; Oberg, T., PLS-Optimal: A Stepwise D-Optimal Design Based on Latent Variables. J. Chem. Inf. Model. 2012, 52, 975-983.
30. Brandmaier, S.; Tetko, I. V.; Oberg, T., An evaluation of experimental design in QSAR modelling utilizing the k-medoid clustering. J. Chemom. 2012, 26 (10), 509-517.
31. Dimzon, I. K. D.; Knepper, T. P., MALDI-TOF MS for Characterization of Synthetic Polymers in Aqueous Environment. In Book MALDI-TOF MS for Characterization of Synthetic Polymers in Aqueous Environment, 2012; Vol. 58, pp 307-338.
32. Ding, G. H.; Fromel, T.; van den Brandhof, E. J.; Baerselman, R.; Peijnenburg, W. J., Acute toxicity of poly- and perfluorinated compounds to two cladocerans, Daphnia magna and Chydorus sphaericus. Environ. Toxicol. Chem. 2012, 31 (3), 605-10.
33. Garcia-Galan, M. J.; Fromel, T.; Muller, J.; Peschka, M.; Knepper, T.; Diaz-Cruz, S.; Barcelo, D., Biodegradation studies of N4-acetylsulfapyridine and N4-acetylsulfamethazine in environmental water by applying mass spectrometry techniques. Anal Bioanal Chem 2012, 402 (9), 2885-96.
34. Llorca, M.; Farre, M.; Pico, Y.; Muller, J.; Knepper, T. P.; Barcelo, D., Analysis of perfluoroalkyl substances in waters from Germany and Spain. Sci. Total. Environ. 2012, 431, 139-50.
35. Mansouri, K.; Consonni, V.; Durjava, M. K.; Kolar, B.; Oberg, T.; Todeschini, R., Assessing bioaccumulation of polybrominated diphenyl ethers for aquatic species by QSAR modeling. Chemosphere 2012, 89 (4), 433-44.
36. Pirovano, A.; Borile, N.; Jan Hendriks, A., A comparison of octanol-water partitioning between organic chemicals and their metabolites in mammals. Chemosphere 2012, 88 (8), 1036-41.
37. Pirovano, A.; Huijbregts, M. A.; Ragas, A. M.; Hendriks, A. J., Compound lipophilicity as a descriptor to predict binding affinity (1/K(m)) in mammals. Environ. Sci. Technol. 2012, 46 (9), 5168-74.
38. Sahigara, F.; Mansouri, K.; Ballabio, D.; Mauri, A.; Consonni, V.; Todeschini, R., Comparison of different approaches to define the applicability domain of QSAR models. Molecules 2012, 17 (5), 4791-810.
39. Sushko, I.; Salmina, E.; Potemkin, V. A.; Poda, G.; Tetko, I. V., ToxAlerts: A Web Server of Structural Alerts for Toxic Chemicals and Compounds with Potential Adverse Reactions. J. Chem. Inf. Model. 2012, 52 (8), 2310-6.
40. Song, L.; Vijver, M. G.; Peijnenburg, W. J.; De Snoo, G. R., Smart nanotoxicity testing for biodiversity conservation. Environ. Sci. Technol. 2011, 45 (15), 6229-30.
41. Sushko, I.; Novotarskyi, S.; Korner, R.; Pandey, A. K.; Rupp, M.; Teetz, W.; Brandmaier, S.; Abdelaziz, A.; Prokopenko, V. V.; Tanchuk, V. Y.; Todeschini, R.; Varnek, A.; Marcou, G.; Ertl, P.; Potemkin, V.; Grishina, M.; Gasteiger, J.; Schwab, C.; Baskin, I. I.; Palyulin, V. A.; Radchenko, E. V.; Welsh, W. J.; Kholodovych, V.; Chekmarev, D.; Cherkasov, A.; Aires-de-Sousa, J.; Zhang, Q. Y.; Bender, A.; Nigsch, F.; Patiny, L.; Williams, A.; Tkachenko, V.; Tetko, I. V., Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information. J. Comp.-Aid. Mol. Des. 2011, 25 (6), 533-54.
- Stefan Brandmaier: "Experimental design methods to increase the accuracy of in silico models", TUM, September 11th, 2014
Supervisor: Prof. H.W. Mewes - Tobias Lammel: "New insights into the toxicity of nanomaterials obtained by means of fish and mammalian cell lines", Universidad Autónoma de Madrid, June 23th, 2014
Supervisor: Dr. José María Navas - Rajesh Rathore: "In vitro screening of selected organic nanomaterials with PC12, H4IIE, and T. thermophila", TUM, March 11th, 2014
Supervisor: Prof. Dr. Dr. Karl-Werner Schramm - Kamel Mansouri: "New molecular descriptors for estimating degradation and fate of organic pollutants by QSAR/QSPR models within REACH", Universita' Degli Studi di Milano- Bicocca, 27th June, 2013
Supervisor: Prof. Roberto Todeschini - Faizan Sahigara: "Tools for prediction of environmental properties of chemicals by QSAR/QSPR within reach. An applicability domain perspective", Universita' Degli Studi di Milano- Bicocca, 27th June, 2013
Supervisor: Prof. Roberto Todeschini - Pantelis Sopasakis: "Modelling and Control of Biological and Physiological Systems", National Technical University of Athens, December, 20 2012
Supervisor: Prof. Haralambos Sarimveis - Marta Llorca Casamayor: "Analysis of perfluoroalquil substances in food and environmental samples", University of Barcelona, November, 2012
Supervisors: Dr. Marinella Farré and Prof. Damià Barceló, IDAEA-CSIC - Tobias Frömel: "Biotransformation, trace analysis and effects of perfluoroalkyl and polyfluoroalkyl substances", Technical University Berlin, July 6th, 2012
Supervisor: Prof. Thomas Knepper, Hochschule Fresenius - Ioana Oprisiu: "Modélisation QSPR de mélanges binaires non-additifs. Application au comportement azéotropique", University Strasbourg, March 28th, 2012
Supervisor: Prof. Alexandre Varnek