FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2937031093> ?p ?o ?g. }

• W2937031093 endingPage "2909" @default.
• W2937031093 startingPage "2900" @default.
• W2937031093 abstract "Assessing the permeation rate of drug-like molecules across a lipid membrane is of paramount importance for pharmaceutical applications. While the Meyer-Overton rule relates the permeability coefficient to a few thermodynamic properties, its accuracy is limited by the homogeneity assumption. In this work, we extract an analogous relation for the permeation of a small solute through a lipid bilayer. This is obtained by systematically screening a subset of chemical space by means of high-throughput coarse-grained simulations, and relying on the accurate inhomogeneous solubility-diffusion model (ISDM). We connect the permeability coefficient of a compound to two molecular descriptors: partitioning free-energy and acid dissociation constant. In the ISDM the permeability is a functional of the potential of mean force. We discuss how – and when – combining together these profiles for a large variety of compounds can result in a smooth dependence of the permeability on the molecular descriptors. We focus on acidic molecules: for weak acids, the permeability largely depends on the main free-energy differences of the problem, which directly link to our molecular descriptors. For strong acids, the multivalued nature of the permeability requires to introduce a third variable, characterising the amphiphilicity of the small molecule.Abbreviations: CG: coarse-grained; HTCG: high-throughput coarse-grained; PMF: potential of mean force; ISDM: inhomogeneous solubility-diffusion model; DOPC: 1; 2-Dioleoyl-sn-glycero-3-phosphocholine" @default.
• W2937031093 created "2019-04-25" @default.
• W2937031093 creator A5005535171 @default.
• W2937031093 creator A5030389570 @default.
• W2937031093 date "2019-04-07" @default.
• W2937031093 modified "2023-10-16" @default.
• W2937031093 title "Revisiting the Meyer-Overton rule for drug-membrane permeabilities" @default.
• W2937031093 cites W1520727604 @default.
• W2937031093 cites W1606968589 @default.
• W2937031093 cites W1895993106 @default.
• W2937031093 cites W1966078827 @default.
• W2937031093 cites W1971212169 @default.
• W2937031093 cites W1993177346 @default.
• W2937031093 cites W2007070530 @default.
• W2937031093 cites W2026737855 @default.
• W2937031093 cites W2031576029 @default.
• W2937031093 cites W2032865438 @default.
• W2937031093 cites W2035753075 @default.
• W2937031093 cites W2036441926 @default.
• W2937031093 cites W2039281764 @default.
• W2937031093 cites W2047796232 @default.
• W2937031093 cites W2047966219 @default.
• W2937031093 cites W2049286183 @default.
• W2937031093 cites W2051864856 @default.
• W2937031093 cites W2055154757 @default.
• W2937031093 cites W2057477511 @default.
• W2937031093 cites W2073765675 @default.
• W2937031093 cites W2081693079 @default.
• W2937031093 cites W2081724315 @default.
• W2937031093 cites W2087353625 @default.
• W2937031093 cites W2107851883 @default.
• W2937031093 cites W2112154906 @default.
• W2937031093 cites W2119267663 @default.
• W2937031093 cites W2141273392 @default.
• W2937031093 cites W2261031917 @default.
• W2937031093 cites W2315489011 @default.
• W2937031093 cites W2326404322 @default.
• W2937031093 cites W2327174080 @default.
• W2937031093 cites W2339460745 @default.
• W2937031093 cites W2346348293 @default.
• W2937031093 cites W2609522315 @default.
• W2937031093 cites W2750818935 @default.
• W2937031093 cites W2804716008 @default.
• W2937031093 cites W2805966242 @default.
• W2937031093 cites W2808487647 @default.
• W2937031093 cites W2928924740 @default.
• W2937031093 cites W3105732044 @default.
• W2937031093 doi "https://doi.org/10.1080/00268976.2019.1601787" @default.
• W2937031093 hasPublicationYear "2019" @default.
• W2937031093 type Work @default.
• W2937031093 sameAs 2937031093 @default.
• W2937031093 citedByCount "10" @default.
• W2937031093 countsByYear W29370310932019 @default.
• W2937031093 countsByYear W29370310932020 @default.
• W2937031093 countsByYear W29370310932021 @default.
• W2937031093 countsByYear W29370310932022 @default.
• W2937031093 countsByYear W29370310932023 @default.
• W2937031093 crossrefType "journal-article" @default.
• W2937031093 hasAuthorship W2937031093A5005535171 @default.
• W2937031093 hasAuthorship W2937031093A5030389570 @default.
• W2937031093 hasBestOaLocation W29370310931 @default.
• W2937031093 hasConcept C102931765 @default.
• W2937031093 hasConcept C120882062 @default.
• W2937031093 hasConcept C121332964 @default.
• W2937031093 hasConcept C147597530 @default.
• W2937031093 hasConcept C155574463 @default.
• W2937031093 hasConcept C164126121 @default.
• W2937031093 hasConcept C164923092 @default.
• W2937031093 hasConcept C170493617 @default.
• W2937031093 hasConcept C175634916 @default.
• W2937031093 hasConcept C178790620 @default.
• W2937031093 hasConcept C185592680 @default.
• W2937031093 hasConcept C192157962 @default.
• W2937031093 hasConcept C192552737 @default.
• W2937031093 hasConcept C201399114 @default.
• W2937031093 hasConcept C2992270614 @default.
• W2937031093 hasConcept C32909587 @default.
• W2937031093 hasConcept C39944091 @default.
• W2937031093 hasConcept C41625074 @default.
• W2937031093 hasConcept C43617362 @default.
• W2937031093 hasConcept C50670333 @default.
• W2937031093 hasConcept C55493867 @default.
• W2937031093 hasConcept C59593255 @default.
• W2937031093 hasConcept C71240020 @default.
• W2937031093 hasConcept C74998103 @default.
• W2937031093 hasConcept C97355855 @default.
• W2937031093 hasConceptScore W2937031093C102931765 @default.
• W2937031093 hasConceptScore W2937031093C120882062 @default.
• W2937031093 hasConceptScore W2937031093C121332964 @default.
• W2937031093 hasConceptScore W2937031093C147597530 @default.
• W2937031093 hasConceptScore W2937031093C155574463 @default.
• W2937031093 hasConceptScore W2937031093C164126121 @default.
• W2937031093 hasConceptScore W2937031093C164923092 @default.
• W2937031093 hasConceptScore W2937031093C170493617 @default.
• W2937031093 hasConceptScore W2937031093C175634916 @default.
• W2937031093 hasConceptScore W2937031093C178790620 @default.
• W2937031093 hasConceptScore W2937031093C185592680 @default.
• W2937031093 hasConceptScore W2937031093C192157962 @default.

• next