Scientific publications


  1. Karelson, M.; Dobchev, D. (2011). Using artificial neural networks to predict cell-penetrating compounds . Expert Opinion on Drug Discovery, 6(8), 783 - 796.
  2. Katritzky, A.R.; Stoyanova-Slavova, I.B.; Tämm, K.; Tamm, T.; Karelson, M. (2011). Application of the QSPR Approach to the Boiling Points of Azeotropes. Journal of Physical Chemistry A, 3475 - 3479.
  3. Martin, D.; Karelson, M. (2010). The Quantitative Structure Activity Relationships for Predicting HIV Protease Inhibition by Substituted Fullerenes. Letters in Drug Design and Discovery, 7(8), 587 - 595.
  4. Tulp, I.; Dobchev, D. A.; Katritzky, A. R.; Acree, W. Jr.; Maran, U. (2010). A General Treatment of Solubility 4. Description and Analysis of a PCA Model for Ostwald Solubility Coefficients. Journal of Chemical Information and Modeling, 50(7), 1275 - 1283.
  5. Katritzky AR, Kuanar M, Slavov S, Hall CD, Karelson M, Kahn I, Dobchev DA.; Quantitative Correlation of Physical and Chemical Properties with Chemical Structure: Utility for Prediction; Chem Rev. 2010 Oct 13;110(10):5714-89.
  6. M. Karelson, G. Karelson, T. Tamm, I. Tulp, J. Jänes, K. Tämm, A. Lomaka, D. Savchenko, D. Dobchev, QSAR study of pharmacological permeabilities, ARKIVOC, in press (2009).
  7. M. Karelson, D. Dobchev, T. Tamm, I. Tulp, J. Jänes, K. Tämm, A. Lomaka, D. Savchenko, G. Karelson, Correlation of blood-brain penetration and human serum albumin binding with theoretical descriptors, ARKIVOC 16, 38-60 (2008).
  8. A.R. Katritzky, D.A. Dobchev, I.B. Stoyanova-Slavova, M. Kuanar, M.M. Bespalov, M. Karelson, M. Saarma, Novel computational models for predicting dopamine interactions, Exp. Neurology 211, 150-171 (2008).
  9. A.R. Katritzky, S.H. Slavov, D.A. Dobchev, M. Karelson, QSAR modeling of the antifungal activity against Candida albicans for a diverse set of organic compounds, Bioorg. & Med. Chem. 16, 7055-7069 (2008).
  10. D. Martin, S. Sild, U. Maran, M. Karelson, QSPR Modeling of the Polarizability of Polyaromatic Hydrocarbons and Fullerenes, J. Phys. Chem. C., 112, 4785-4790 (2008).
  11. M.M. Bespalov, C. Hetenyi, S. Turnova, A. Hienola, Y. Sidorova, H. Rauvala, M. Karelson, M. Saarma, GDNF receptors as a drug target for neural repair, Cell Transplantation, 16, 314-314 (2007).
  12. D. Martin, U. Maran, S. Sild, and M. Karelson, QSPR Modelling of Solubility of Polyaromatic Hydrocarbons and Fullerene in 1-Octanol and n-Heptane, J. Phys. Chem. B, 111, 9853-9857 (2007).
  13. A.R. Katritzky, S. Slavov, D. A. Dobchev, and M. Karelson, Comparison Between 2D and 3D-QSAR Approaches to Correlate Inhibitor Activity for a Series of Indole Amide Hydroxamic Acids, QSAR & Comb. Sci., 26, 333-345 (2007).
  14. A.R. Katritzky, L.M. Pacureanu, S. Slavov, D. A. Dobchev, and M. Karelson, QSAR Study of Antiplatelets Agents, Bioorg. & Med. Chem., 14, 7490-7500 (2006).
  15. A.R. Katritzky, M. Kuanar, D. A. Dobchev, B. Vanhoecke, M. Karelson, V. Parmar, C.V. Stevens, M. E. Bracke, QSAR Modeling of Anti-invasive Activity of Organic Compounds using Structural Descriptors, Bioorg. & Med. Chem., 14, 6933-6939 (2006).
  16. A. R. Katritzky, M. Kuanar, S. Slavov, D.A. Dobchev, D.C. Fara, M. Karelson, W. E. Acree, Jr., V.P. Solov'ev, and A. Varnek, Correlation of Blood:Brain Barrier Penetration Using Structural Descriptors, Bioorg. & Med. Chem., 14, 4888-4917 (2006).
  17. A.R. Katritzky, D.A. Dobchev, D.C. Fara, E. Hür, K. Tämm, , L. Kurunczi, M. Karelson, A. Varnek, and V. Solov'ev, Skin Permeation Rate as a Function of Chemical Structure, J. Med. Chem., 49, 3305-3314 (2006).
  18. A.R. Katritzky, D.C. Fara, I. Slavova, D.A. Dobchev, and M. Karelson, Antimalarial Activity: A QSAR Modeling Using CODESSA PRO Software, Bioorg. & Med. Chem., 14, 2333-2357 (2006).
  19. A.R. Katritzky, D.A. Dobchev, I. Tulp, D.A. Carlson, and M. Karelson, QSAR Study of Mosquito Repellents Using Codessa Pro, Bioorg. & Med. Chem. Lett., 16, 2306-2311 (2006).
  20. D.A. Dobchev and M. Karelson, Reparameterized Austin Model 1 for the Quantitative Structure-Property Relationships in Liquid Media, J. Mol. Model., 12, 503-512 (2006).
  21. C. Hetényi, G. Paragi, U. Maran, Z. Timár, M. Karelson, and B. Penke, Combination of a modified scoring function with two-dimensional descriptors for calculation of binding affinities of bulky, flexible ligands to proteins, J. Am. Chem. Soc., 128, 1233 - 1239 (2006).
  22. A.R. Katritzky, D.A. Dobchev, D.C. Fara, and M. Karelson, QSAR studies on 1-phenylbenzimidazoles as inhibitors of the platelet-derived growth factor, Bioorg. & Med.Chem., 13 6598-6608 (2005).
  23. A.R. Katritzky, M. Kuanar, D.C. Fara, M. Karelson, W.E. Acree, Jr., V. P. Solov'ev, and A. Varnek, QSAR modeling of blood:air and tissue:air partition coefficients using theoretical descriptors, Bioorg. & Med.Chem., 13 6450-6463 (2005).
  24. A.R. Katritzky, D.A. Dobchev, E. Hur, D.C. Fara, and M. Karelson, QSAR treatment of drugs transfer into human breast milk, Bioorg. & Med. Chem., 13, 1623-1632 (2005).
  25. D. Fara, I. Kahn, U. Maran, M. Karelson, P. Andersson, and J. Hermens, QSAR Treatment of the Soil Sorption Coefficients of Organic Pollutants, J. Chem. Inf. Model., 45, 94-105 (2005).
  26. K. Tämm, D.C. Fara, A.R. Katritzky, P. Burk, and M. Karelson, A quantitative structure-property relationship study of lithium cation basicities, J. Phys. Chem. A, 108, 4812-4818 (2004).
  27. A.R. Katritzky, M. Kuanar, D.C. Fara, M. Karelson, and W.E. Acree, QSPR treatment of rat blood : air, saline : air and olive oil: air partition coefficients using theoretical molecular descriptors, Bioorg. & Med. Chem., 12, 4735-4748 (2004).
  28. A.R. Katritzky, D.C. Fara, and M. Karelson, QSPR of 3-aryloxazolidin-2-one antibacterials, Bioorg. & Med. Chem., 12, 3027-3035 (2004).
  29. M. Karelson, Quantum-Chemical Descriptors in QSAR, Chapter 24 in: Computational Medicinal Chemistry and Drug Discovery, Eds. P. Bultinck, H. De Winter, W. Langenaeker and J.P. Tollenaere, Dekker Inc., New York, 2004, pp. 641-668.
  30. A.R. Katritzky, R. Jain, A. Lomaka, R. Petrukhin, U. Maran and M. Karelson, Perspective on the Relationship between Melting Points and Chemical Structure, Crystal Growth & Design, 1, 261-265 (2001).
  31. M. Karelson, S.Sild, and U. Maran, Non-linear QSAR Treatment of Genotoxicity, Mol. Simulat., 24, 229-242 (2000).
  32. M. Karelson, Molecular Descriptors in QSAR/QSPR, J. Wiley & Sons, New York, 2000, 430 pp.

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