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Predicting pKa Values of Substituted Phenols from Atomic Charges: Comparison of Different Quantum Mechanical Methods and Charge Distribution Schemes.

R. Vareková, S. Geidl, C. Ionescu, O. Skrehota, M. Kudera, D. Sehnal, T. Bouchal, R. Abagyan, H. Huber, and J. Koca. Journal of Chemical Information and Modeling, 51 (8): 1795-1806 (2011)

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Predicting pKa values from EEM atomic charges.R. Vareková, S. Geidl, C. Ionescu, O. Skrehota, T. Bouchal, D. Sehnal, R. Abagyan, and J. Koca. J. Cheminformatics, (2013)How the methodology of 3D structure preparation influences the quality of QSPR models?S. Geidl, R. Beránek, R. Vareková, T. Bouchal, M. Brumovský, M. Kudera, O. Skrehota, and J. Koca. J. Cheminformatics, 4 (S-1): 61 (2012)Predicting pKa Values of Substituted Phenols from Atomic Charges: Comparison of Different Quantum Mechanical Methods and Charge Distribution Schemes.R. Vareková, S. Geidl, C. Ionescu, O. Skrehota, M. Kudera, D. Sehnal, T. Bouchal, R. Abagyan, H. Huber, and J. Koca. Journal of Chemical Information and Modeling, 51 (8): 1795-1806 (2011)QSPR designer - a program to design and evaluate QSPR models. Case study on pKa prediction.O. Skrehota, R. Vareková, S. Geidl, M. Kudera, D. Sehnal, C. Ionescu, and J. Koca. J. Cheminformatics, 3 (S-1): 16 (2011)QSPR designer - employ your own descriptors in the automated QSAR modeling process.O. Skrehota, R. Vareková, S. Geidl, M. Kudera, D. Sehnal, C. Ionescu, J. Zidek, and J. Koca. J. Cheminformatics, 4 (S-1): 37 (2012)

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copydeleteadd this publication to your clipboardcommunity posthistory of this postURLDOIBibTeXEndNoteAPAChicagoDIN 1505HarvardMSOffice XML Predicting pKa Values of Substituted Phenols from Atomic Charges: Comparison of Different Quantum Mechanical Methods and Charge Distribution Schemes.

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