Michal Kudera

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The acid dissociation (ionization) constant pK(a) is one of the fundamental properties of organic molecules. We have evaluated different computational strategies and models to predict the pK(a) values of substituted phenols using partial atomic charges. Partial atomic charges for 124 phenol molecules were calculated using 83 approaches containing seven(More)
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 be used to estimate physicochemical properties. It is often of interest to study the correlations between(More)
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 provide an estimation of the desired property. An abundance of descriptors and QSAR/QSPR models were(More)
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 available. A large number of these 3D structures were generated by software tools for the conversion of 2D(More)
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