Výpis publikací

GEIDL, Stanislav, Radka SVOBODOVÁ VAŘEKOVÁ, Crina-Maria IONESCU, Ondřej SKŘEHOTA, Tomáš BOUCHAL, Michal KUDERA, David SEHNAL, Abagyan RUBEN a Jaroslav KOČA. Predicting pKa values of substituted phenols by QSPR models which employ EEM atomic charges. In 3rd Strasbourg Summer School in Chemoinformatics. 2012.

GEIDL, Stanislav, Roman BERÁNEK, Radka SVOBODOVÁ VAŘEKOVÁ, Tomáš BOUCHAL, Miroslav BRUMOVSKÝ, Michal KUDERA, Ondřej SKŘEHOTA a Jaroslav KOČA. How the methodology of 3D structure preparation influences the quality of QSPR models? In 7th German Conference on Chemoinformatics. 2011.

GEIDL, Stanislav, Radka SVOBODOVÁ VAŘEKOVÁ, Ondřej SKŘEHOTA, Michal KUDERA, Crina-Maria IONESCU, David SEHNAL, Tomáš BOUCHAL a Jaroslav KOČA. Predicting pKa values of substituted phenols from atomic charges. In 9th Discussions in Structural Molecular Biology, Nové Hrady, Czech Republic. 2011.

SVOBODOVÁ VAŘEKOVÁ, Radka, Stanislav GEIDL, Crina-Maria IONESCU, Ondřej SKŘEHOTA, Michal KUDERA, David SEHNAL, Tomáš BOUCHAL, Ruben A. ABAGYAN, Heinrich J. HUBER a Jaroslav KOČA. Predicting pK(a) values of substituted phenols from atomic charges: Comparison of different quantum mechanical methods and charge distribution schemes. Journal of Chemical Information and Modeling. 2011, roč. 51, č. 8, s. 1795-1806. ISSN 1549-9596.

SKŘEHOTA, Ondřej, Radka SVOBODOVÁ VAŘEKOVÁ, Stanislav GEIDL, Michal KUDERA, David SEHNAL, Crina-Maria IONESCU, Tomáš BOUCHAL a Jaroslav KOČA. QSPR modeling – algorithms, challenges and IT solutions. In 9th Discussions in Structural Molecular Biology, Nové Hrady, Czech Republic. 2011.

SKŘEHOTA, Ondřej, Radka SVOBODOVÁ VAŘEKOVÁ, Stanislav GEIDL, Michal KUDERA, David SEHNAL, Crina-Maria IONESCU a Jaroslav KOČA. QSPR Designer - a program to design and evaluate QSPR models. Case study on pKa prediction. In 6th German Conference on Chemoinformatics. 2010.