Zobrazeno 1 - 5
of 5
pro vyhledávání: '"Ondřej Skřehota"'
Autor:
Radka Svobodová Vařeková, Crina-Maria Ionescu, Ruben Abagyan, Stanislav Geidl, Jaroslav Koča, Tomáš Bouchal, Ondřej Skřehota, David Sehnal
Publikováno v:
Vařeková, Radka; Geidl, Stanislav; Ionescu, Crina-Maria; Skřehota, Ondřej; Bouchal, Tomáš; Sehnal, David; et al.(2013). Predicting pKa values from EEM atomic charges. Journal of Cheminformatics, 5(1), 18. doi: http://dx.doi.org/10.1186/1758-2946-5-18. Retrieved from: http://www.escholarship.org/uc/item/8h4327bd
Journal of Cheminformatics
ICT FP7 Publications Database
eScholarship-University of California
OpenAIRE
Europe PubMed Central
Journal of Cheminformatics
ICT FP7 Publications Database
eScholarship-University of California
OpenAIRE
Europe PubMed Central
The acid dissociation constant p K a is a very important molecular property, and there is a strong interest in the development of reliable and fast methods for p K a prediction. We have evaluated the p K a prediction capabilities of QSPR models based
Autor:
Crina-Maria Ionescu, Ondřej Skřehota, Stanislav Geidl, Jan Žídek, Jaroslav Koča, Radka Svobodová Vařeková, Michal Kudera, David Sehnal
Publikováno v:
Journal of Cheminformatics, Vol 4, Iss Suppl 1, p P37 (2012)
Journal of Cheminformatics
Journal of Cheminformatics
The prediction of physical and chemical properties of molecules is a very important step in the drug discovery process. QSAR and QSPR models are strong tools for predicting these properties. The models employ descriptors and statistical approaches to
Autor:
Radka Svobodová Vařeková, Jaroslav Koča, Crina-Maria Ionescu, Ondřej Skřehota, Stanislav Geidl, Michal Kudera, David Sehnal
Publikováno v:
Journal of Cheminformatics
Nowadays, a large amount of experimental and predicted data about the 3D structure of organic molecules and biomolecules is available. Advanced computational methods and high performance computers allow us to obtain large sets of descriptors that can
Autor:
Jaroslav Koča, Tomáš Bouchal, Radka Svobodová Vařeková, Roman Beránek, Miroslav Brumovský, Stanislav Geidl, Michal Kudera, Ondřej Skřehota
Publikováno v:
Journal of Cheminformatics
Journal of Cheminformatics, Vol 4, Iss Suppl 1, p P61 (2012)
Journal of Cheminformatics, Vol 4, Iss Suppl 1, p P61 (2012)
QSPR modelling is a very useful and popular methodology for estimating the physical and chemical properties of molecules. The inputs for QSPR models are 3D structures of molecules. Currently, the 3D structures for millions of molecules are publicly a
Autor:
Radka Svobodová Vařeková, Stanislav Geidl, Crina-Maria Ionescu, Ondřej Skřehota, Michal Kudera, David Sehnal, Tomáš Bouchal, Ruben Abagyan, Heinrich J. Huber, Jaroslav Koča
Publikováno v:
Journal of Chemical Information & Modeling; Aug2011, Vol. 51 Issue 8, p1795-1806, 12p