Stefan Brandmaier
Stefan Brandmaier
Germany
Experimental design in QSAR development
-
1. Pirovano, A.; Brandmaier, S.; Huijbregts, M. A.; Ragas, A. M.; Veltman, K.; Hendriks, A. J., QSARs for estimating intrinsic hepatic clearance of organic chemicals in humans. Environmental toxicology and pharmacology 2016, 42, 190-197.
2. Abdelaziz, A.; Sushko, Y.; Novotarskyi, S.; Korner, R.; Brandmaier, S.; Tetko, I. V., Using Online Tool (iPrior) for Modeling ToxCast Assays Towards Prioritization of Animal Toxicity Testing. Comb. Chem. High Throughput Screen. 2015, 18 (4), 420-38.
3. Pirovano, A.; Brandmaier, S.; Huijbregts, M. A.; Ragas, A. M.; Veltman, K.; Hendriks, A. J., The utilisation of structural descriptors to predict metabolic constants of xenobiotics in mammals. Environmental toxicology and pharmacology 2015, 39 (1), 247-58.
4. Brandmaier, S. Experimental design methods to increase the accuracy of in silico models. Technische Universitaet Muenchen, http://mediatum.ub.tum.de?id=1187595 2014.
5. 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.
6. 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.
7. Brandmaier, S.; Tetko, I. V., Robustness in experimental design: A study on the reliability of selection approaches. Comput. Struct. Biotechnol. J. 2013, 7, e201305002.
8. 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.
9. 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.
10. 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.
11. 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. Comput. Aided. Mol. Des. 2011, 25 (6), 533-54.