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Keywords:

  • Cheminformatics;
  • Structure-activity relationship;
  • Validation;
  • Cross-validation;
  • External validation

Table 1

Table 1. has to be replaced by the following one:
NameDescriptionEndpointSize (active)Reference
MutagenicityKazius-Bursi-Mutagenicity datasetbinary4098 (2294)J. Kazius, R. McGuire, R. Bursi, J. Med. Chem.­ 2005, 48(1), 312–320.
KCNK9Inhibitation of the two-pore domain potassium channelbinary4914 (2094)PubChem AID: 492992
KCC2Identification of novel modulators of Cl-dependent transport processbinary3382 (1815)PubChem AID: 1714
AmesBenchmark data set for in silico prediction of Ames mutagenicitybinary6503 (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.
MTPKarthikeyan-melting-point datasetnumerical4397M. Karthikeyan, R. C. Glen, A. Bender, J. Chem. Inf. Model.­ 2005, 45(3), 581–590.
VPEPI suite (MPBPWIN) test dataset: vapor pressurenumerical2916US EPA, EPI Suite Data – ISISBase & SDF for the Estimation Programs Interface Suite, United States Environmental Protection Agency, Washington, DC, USA, 2012.
WSEPI suite (WSKOWWIN) test dataset: water solubilitynumerical2293US EPA, EPI Suite Data – ISISBase & SDF for the Estimation Programs Interface Suite, United States Environmental Protection Agency, Washington, DC, USA, 2012.
RatRat acute toxicity by oral exposurenumerical10168H. Zhu, T. M. Martin, L. Ye, A. Sedykh, D. M. Young, A. Tropsha, Chem. Res. Toxicol.­ 2009, 22(12), 1913–1921.