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L Molnár

Publications and source records attributed to L Molnár.

At least 217 records · Page 12Linked to original sources
PubMedDate not supplied

High-throughput prediction of blood-brain partitioning: a thermodynamic approach.

A high-throughput in silico screening tool for potentially CNS active compounds was developed on the basis of the correlation of solvation free energies and blood-brain partitioning (log(cbrain/cblood) = log BB) data available from experimental sources. Utilizing a thermodynamic approach, solvation free energies were calculated by the fast and efficient generalized Born/surface area continuum solvation model, which enabled us to evaluate more than 10 compounds/min. Our training set involved a structurally diverse set of 55 compounds and yielded a function of log BB = 0.035Gsolv + 0.2592 (r = 0.85, standard error 0.37). Calculation of solvation free energies for 8700 CNS active compounds (CIPSLINE database) revealed that Gsolv is higher than -50 kJ/mol for the 96% of these compounds which can be used as suitable criteria for the identification of compounds preferable for CNS penetration.

Blood-Brain Barrier↗
PubMedDate not supplied

Akinetic mutism and locked-in syndrome: the functional-anatomical basis for their differentiation.

The accurate location and extent of brainstem lesions that cause akinetic mutism (a.m.) and/or locked-in syndrome (LiS) are reviewed. We compared the data of our morphological analysis with recent neurochemical findings and speculated on the possible pathomechanism that results in the clinical state. There seems to be an anatomic correspondence between pathways of dopamine containing neurons and the lesions associated with a.m. We argue that mesocoeruleo, diencephalospinal and/or mesocorticolimbic dopaminergic systems are selectively damaged in a.m. but spared in LiS.

Adult↗