From data point timelines to a well curated data set, data mining of experimental data and chemical structure data from scientific articles, problems and possible solutions
10.1007/s10822-013-9664-4
Crossref journal-article
Springer Science and Business Media LLC
Journal of Computer-Aided Molecular Design (297)
Bibliography

Ruusmann, V., & Maran, U. (2013). From data point timelines to a well curated data set, data mining of experimental data and chemical structure data from scientific articles, problems and possible solutions. Journal of Computer-Aided Molecular Design, 27(7), 583–603.

Authors 2
  1. Villu Ruusmann (first)
  2. Uko Maran (additional)
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  107. Schultz TW, Netzeva TI, Roberts DW, Cronin MTD (2005) Structure-toxicity relationships for the effects to Tetrahymena pyriformis of aliphatic, carbonyl-containing, α, β-unsaturated chemicals. Chem Res Toxicol 18:330–341 (10.1021/tx049833j) / Chem Res Toxicol by TW Schultz (2005)
  108. Schultz TW, Yarbrough JW, Woldemeskel M (2005) Toxicity to Tetrahymena and abiotic thiol reactivity of aromatic isothiocyanates. Cell Biol Toxicol 21:181–189 (10.1007/s10565-005-0169-3) / Cell Biol Toxicol by TW Schultz (2005)
  109. Schultz TW, Yarbrough JW, Koss SK (2006) Identification of reactive toxicants: structure-activity relationships for amides. Cell Biol Toxicol 22:339–349 (10.1007/s10565-006-0079-z) / Cell Biol Toxicol by TW Schultz (2006)
  110. Schultz TW, Hewitt M, Netzeva TI, Cronin MTD (2007) Assessing applicability domains of toxicological QSARs: definition, confidence in predicted values, and the role of mechanisms of action. QSAR Comb Sci 26:238–254 (10.1002/qsar.200630020) / QSAR Comb Sci by TW Schultz (2007)
  111. Schultz TW, Yarbrough JW, Pilkington TB (2007) Aquatic toxicity and abiotic thiol reactivity of aliphatic isothiocyanates: effects of alkyl-size and –shape. Environ Toxicol Pharmacol 23:10–17 (10.1016/j.etap.2006.05.005) / Environ Toxicol Pharmacol by TW Schultz (2007)
  112. Schultz TW, Ralston KE, Roberts DW, Veith GD, Aptula AO (2007) Structure-activity relationships for abiotic thiol reactivity and aquatic toxicity of halo-substituted carbonyl compounds. SAR QSAR Environ Res 18:21–29 (10.1080/10629360601033424) / SAR QSAR Environ Res by TW Schultz (2007)
  113. Yarbrough JW, Schultz TW (2007) Abiotic sulfhydryl reactivity: a predictor of aquatic toxicity for carbonyl-containing α, β-unsaturated compounds. Chem Res Toxicol 20:558–562 (10.1021/tx600344a) / Chem Res Toxicol by JW Yarbrough (2007)
  114. Ellison CM, Cronin MTD, Madden JC, Schultz TW (2008) Definition of the structural domain of the baseline non-polar narcosis model for Tetrahymena pyriformis. SAR QSAR Environ Res 19:751–783 (10.1080/10629360802550366) / SAR QSAR Environ Res by CM Ellison (2008)
  115. Böhme A, Thaens D, Schramm F, Paschke A, Schüürmann G (2010) Thiol reactivity and its impact on the ciliate toxicity of α, β-unsaturated aldehydes, ketones, and esters. Chem Res Toxicol 23:1905–1912 (10.1021/tx100226n) / Chem Res Toxicol by A Böhme (2010)
  116. Roberts DW, Schultz TW, Wolf EM, Aptula AO (2010) Experimental reactivity parameters for toxicity modeling: application to the acute aquatic toxicity of SN2 electrophiles to Tetrahymena pyriformis. Chem Res Toxicol 23:228–234 (10.1021/tx9003648) / Chem Res Toxicol by DW Roberts (2010)
  117. Schultz TW, Sparfkin CL, Aptula AO (2010) Reactivity-based toxicity modelling of five-membered heterocyclic compounds: application to Tetrahymena pyriformis. SAR QSAR Environ Res 7:681–691 (10.1080/1062936X.2010.528933) / SAR QSAR Environ Res by TW Schultz (2010)
  118. Bajot F, Cronin MTD, Roberts DW, Schultz TW (2011) Reactivity and aquatic toxicity of aromatic compounds transformable to quinone-type Michael acceptors. SAR QSAR Environ Res 22:51–65 (10.1080/1062936X.2010.528449) / SAR QSAR Environ Res by F Bajot (2011)
  119. QsarDB collection of TETRATOX primary publications. http://hdl.handle.net/10967/7 . Accessed 15 Dec 2012
  120. LOGKOW™, A databank of evaluated octanol-water partition coefficients, Sangster Research Laboratories, Montréal, QC, Canada. http://logkow.cisti.nrc.ca/logkow/ . Accessed 15 Dec 2012
  121. ClogP, BioByte Corp. Claremont (CA), USA. http://www.biobyte.com/bb/prod/clogp40.html . Accessed 15 Dec 2012
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  123. Nonylphenol, Wikipedia, The free encyclopedia. http://en.wikipedia.org/wiki/Nonylphenol . Accessed 15 Dec 2012
  124. Personal communication with Prof. Schultz TW, College of Veterinary Medicine, The University of Tennessee, 2407 River Drive, Knoxville, TN 37996 July 2012
  125. Schultz TW, Cronin MTD, Walker JD, Aptula AO (2003) Quantitative structure-activity relationships (QSARs) in toxicology: a historical perspective. J Mol Struc-THEOCHEM 622:1–22 (10.1016/S0166-1280(02)00614-0) / J Mol Struc-THEOCHEM by TW Schultz (2003)
  126. Intelligent Modelling Algorithms for the General Evaluation of TOXicities (IMAGETOX), EU 5-th FP, # HPRN-CT-1999-00015, duration 2001–2004, participating institutions: Mario Negri Institute for Pharmacological Research (Milan, Italy), Liverpool John Moores University (UK), Umweltforschungszentrum Leipzig-Halle GmbH (Germany), Polytechnic of Milan (Italy), National Institute of Chemistry (Ljubljana, Slovenia), Utrecht University (Netherlands), University of Tartu (Estonia)
Dates
Type When
Created 12 years, 1 month ago (July 24, 2013, 5:09 p.m.)
Deposited 2 years, 1 month ago (July 3, 2023, 7:58 a.m.)
Indexed 1 year, 5 months ago (March 18, 2024, 9:25 a.m.)
Issued 12 years, 1 month ago (July 1, 2013)
Published 12 years, 1 month ago (July 1, 2013)
Published Online 12 years ago (July 25, 2013)
Published Print 12 years, 1 month ago (July 1, 2013)
Funders 0

None

@article{Ruusmann_2013, title={From data point timelines to a well curated data set, data mining of experimental data and chemical structure data from scientific articles, problems and possible solutions}, volume={27}, ISSN={1573-4951}, url={http://dx.doi.org/10.1007/s10822-013-9664-4}, DOI={10.1007/s10822-013-9664-4}, number={7}, journal={Journal of Computer-Aided Molecular Design}, publisher={Springer Science and Business Media LLC}, author={Ruusmann, Villu and Maran, Uko}, year={2013}, month=jul, pages={583–603} }