2015
DOI: 10.1007/s00894-015-2789-8
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Comparative molecular field analysis and molecular dynamics studies of α/β hydrolase domain containing 6 (ABHD6) inhibitors

Abstract: The endocannabinoid system remains an attractive molecular target for pharmacological intervention due to its roles in the central nervous system in learning, thinking, emotional function, regulation of food intake or pain sensation, as well as in the peripheral nervous system, where it modulates the action of cardiovascular, immune, metabolic or reproductive function. α/β hydrolase domain containing 6 (ABHD6)—an enzyme forming part of the endocannabinoid system—is a newly discovered post-genomic protein actin… Show more

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Cited by 30 publications
(30 citation statements)
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“…Molecular alignment is the most sensitive factor which has a significant effect on the 3D-QSAR models (Yuan Fig. 6 The changes in the ionic lock distance between Arg(3.50) and Glu(6.30) during 50 ns simulations: a dopamine D 2 receptor apo form; b dopamine D 2 receptor in complex with compound 3 components was designated so that Q 2 was maximal and the standard error of prediction was minimal (Kaczor et al 2015).…”
Section: Comfa Studiesmentioning
confidence: 99%
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“…Molecular alignment is the most sensitive factor which has a significant effect on the 3D-QSAR models (Yuan Fig. 6 The changes in the ionic lock distance between Arg(3.50) and Glu(6.30) during 50 ns simulations: a dopamine D 2 receptor apo form; b dopamine D 2 receptor in complex with compound 3 components was designated so that Q 2 was maximal and the standard error of prediction was minimal (Kaczor et al 2015).…”
Section: Comfa Studiesmentioning
confidence: 99%
“…The crossvalidation analysis was performed using the leave-one-out (LOO) method, in which one compound is removed from the data set, and its activity is predicted using the model derived from the rest compounds of the data set (Kaczor et al 2015). The model resulting in the highest Q 2 , optimum number of components (ONC), and the lowest standard error of prediction were taken for further analysis.…”
Section: Comfa Studiesmentioning
confidence: 99%
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