Brandmaier S, Tetko IV (2013) Robustness in experimental design: A study on the reliability of selection approaches. Computational and structural biotechnology journal, Vol. 7, e201305002 DOI: 10.5936/csbj.201305002, PubMed: 24688738 |
Tetko IV, Novotarskyi S, Sushko I, Ivanov V, Petrenko AE, Dieden R, Lebon F, Mathieu B (2013) Development of dimethyl sulfoxide solubility models using 163,000 molecules: using a domain applicability metric to select more reliable predictions. Journal of chemical information and modeling, Issue 8, Vol. 53, 1990-2000 DOI: 10.1021/ci400213d, PubMed: 23855787 |
Peijnenburg WJ, Tetko IV (2013) Exemplification of the implementation of alternatives to experimental testing in chemical risk assessment - case studies from the CADASTER Project. Preface. Alternatives to laboratory animals : ATLA, Issue 1, Vol. 41, 13-7 DOI: 10.1177/026119291304100104, PubMed: 23729050 |
Tetko IV, Sopasakis P, Kunwar P, Brandmaier S, Novoratskyi S, Charochkina L, Prokopenko V, Peijnenburg WJ (2013) Prioritisation of polybrominated diphenyl ethers (PBDEs) by using the QSPR-THESAURUS web tool. Alternatives to laboratory animals : ATLA, Issue 1, Vol. 41, 127-35 DOI: 10.1177/026119291304100112, PubMed: 23614549 |
Cassani S, Kovarich S, Papa E, Roy PP, Rahmberg M, Nilsson S, Sahlin U, Jeliazkova N, Kochev N, Pukalov O, Tetko I, Brandmaier S, Durjava MK, Kolar B, Peijnenburg W, Gramatica P (2013) Evaluation of CADASTER QSAR models for the aquatic toxicity of (benzo)triazoles and prioritisation by consensus prediction. Alternatives to laboratory animals : ATLA, Issue 1, Vol. 41, 49-64 DOI: 10.1177/026119291304100107, PubMed: 23614544 |
Brandmaier S, Novotarskyi S, Sushko I, Tetko IV (2013) From descriptors to predicted properties: experimental design by using applicability domain estimation. Alternatives to laboratory animals : ATLA, Issue 1, Vol. 41, 33-47 DOI: 10.1177/026119291304100106, PubMed: 23614543 |
Oprisiu I, Novotarskyi S, Tetko IV (2013) Modeling of non-additive mixture properties using the Online CHEmical database and Modeling environment (OCHEM). Journal of cheminformatics, Issue 1, Vol. 5, 4 DOI: 10.1186/1758-2946-5-4, PubMed: 23321019 |
Martel S, Gillerat F, Carosati E, Maiarelli D, Tetko IV, Mannhold R, Carrupt PA (2013) Large, chemically diverse dataset of logP measurements for benchmarking studies. European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences, Issue 1-2, Vol. 48, 21-9 DOI: 10.1016/j.ejps.2012.10.019, PubMed: 23131797 |