Browsing University of Tartu, Institute of Chemistry, Molecular Technology (Estonia) by Model type "Regression model ensemble (regression)"

Showing items 1-3 of 3

Dulin, F.; Halm-Lemeille, M.-P.; Lozano, S.; Lepailleur, A.; Sopkova-de Oliveira Santos, J.; Rault, S.; Bureau, R. Interpretation of honeybees contact toxicity associated to acetylcholinesterase inhibitors. Ecotoxicol. Environ. Saf. 2012, 79, 13–21.

Published: Iiris Kahn (2015-05-28)

Abstract: The widespread use of different pesticides generates adverse effects on non target organisms like honeybees. Organophosphorous and carbamates kill honeybees through the inactivation of acetylcholinesterase (AChE), thereby interfering with nerve signaling and function. For this class of pesticides, it is fundamental to understand the relationship between their ...

EcoTox Regression
Kahn, I.; Lomaka, A.; Karelson, M. Topological Fingerprints as an Aid in Finding Structural Patterns for LRRK2 Inhibition. Mol. Inf. 2014, 33, 269-275.

Published: Priit Ahte (2015-05-28)

Abstract: Multiplet-based fingerprint mapping has been used to analyse the relationship between the structural features of potential drug candidates and the enzyme LRRK2 inhibition expressed as the inhibition constant (pKi). For 198 structurally diverse compounds 4195 dimensional fingerprints were generated and mathematically manipulated using partial least squares (PLS) ...

Toxicokinetics Regression
Oja, M.; Sild, S.; Piir, G.; Maran, U. Intrinsic aqueous solubility: mechanistically transparent data-driven modeling of drug substances. Pharmaceutics 2022, 14, 2248.

Published: Mare Oja, Sulev Sild, Geven Piir, Uko Maran (2022-10-12)

Abstract: Intrinsic aqueous solubility is a foundation property for understanding chemical, technological, pharmaceutical, and environmental behavior of drug substances. Despite years of solubility research, molecular structure-based prediction of the intrinsic aqueous solubility of drug substances is still under active investigation. This paper describes the authors’ ...

PhysChem Regression DescriptorCalculation

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Browsing University of Tartu, Institute of Chemistry, Molecular Technology (Estonia) by Model type "Regression model ensemble (regression)"

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