Erratum: A Large‐Scale Empirical Evaluation of Cross‐Validation and External Test Set Validation in (Q)SAR
Martin Gütlein, Christoph Helma, Andreas Karwath, Stefan Kramer · Molecular Informatics · 2013
Table 1 Name Description Endpoint Size (active) Reference Mutagenicity Kazius-Bursi-Mutagenicity dataset binary 4098 (2294) J. Kazius, R. McGuire, R. Bursi, J. Med. Chem. 2005, 48(1), 312–320. KCNK9 Inhibitation of the two-pore domain potassium channel binary 4914 (2094) PubChem AID: 492992 KCC2 Identification of novel modulators of Cl-dependent transport process binary 3382 (1815) PubChem AID: 1714 Ames Benchmark data set for in silico prediction of Ames mutagenicity binary 6503 (3497) K. Hansen, S. Mika, T. Schroeter, A. Sutter, A. terLaak, T. Steger-Hartmann, N. Heinrich, K.-R. Müller, J. Chem. Inf. Model. 2009, 49(9), 2077–2081. MTP Karthikeyan-melting-point dataset numerical 4397 M. Karthikeyan, R. C. Glen, A. Bender, J. Chem. Inf. Model. 2005, 45(3), 581–590. VP EPI suite (MPBPWIN) test dataset: vapor pressure numerical 2916 US EPA, EPI Suite Data – ISISBase & SDF for the Estimation Programs Interface Suite, United States Environmental Protection Agency, Washington, DC, USA, 2012. WS EPI suite (WSKOWWIN) test dataset: water solubility numerical 2293 US EPA, EPI Suite Data – ISISBase & SDF for the Estimation Programs Interface Suite, United States Environmental Protection Agency, Washington, DC, USA, 2012. Rat Rat acute toxicity by oral exposure numerical 10168 H. Zhu, T. M. Martin, L. Ye, A. Sedykh, D. M. Young, A. Tropsha, Chem. Res. Toxicol. 2009, 22(12), 1913–1921.