Matches in SemOpenAlex for { <https://semopenalex.org/work/W2045654782> ?p ?o ?g. }
- W2045654782 endingPage "5050" @default.
- W2045654782 startingPage "5032" @default.
- W2045654782 abstract "Quantitative structure-activity relationship (QSAR) studies were performed in order to identify molecular features responsible for the antileishmanial activity of 61 adenosine analogues acting as inhibitors of the enzyme glyceraldehyde 3-phosphate dehydrogenase of Leishmania mexicana (LmGAPDH). Density functional theory (DFT) was employed to calculate quantum-chemical descriptors, while several structural descriptors were generated with Dragon 5.4. Variable selection was undertaken with the ordered predictor selection (OPS) algorithm, which provided a set with the most relevant descriptors to perform PLS, PCR and MLR regressions. Reliable and predictive models were obtained, as attested by their high correlation coefficients, as well as the agreement between predicted and experimental values for an external test set. Additional validation procedures were carried out, demonstrating that robust models were developed, providing helpful tools for the optimization of the antileishmanial activity of adenosine compounds." @default.
- W2045654782 created "2016-06-24" @default.
- W2045654782 creator A5012731266 @default.
- W2045654782 creator A5023259558 @default.
- W2045654782 creator A5044360721 @default.
- W2045654782 creator A5055493488 @default.
- W2045654782 creator A5063908281 @default.
- W2045654782 creator A5079070373 @default.
- W2045654782 creator A5088168324 @default.
- W2045654782 date "2013-04-29" @default.
- W2045654782 modified "2023-10-05" @default.
- W2045654782 title "Identification of Electronic and Structural Descriptors of Adenosine Analogues Related to Inhibition of Leishmanial Glyceraldehyde-3-Phosphate Dehydrogenase" @default.
- W2045654782 cites W1894181283 @default.
- W2045654782 cites W1965528589 @default.
- W2045654782 cites W1972244670 @default.
- W2045654782 cites W1975237886 @default.
- W2045654782 cites W1976731028 @default.
- W2045654782 cites W1979044498 @default.
- W2045654782 cites W1987446850 @default.
- W2045654782 cites W1989089910 @default.
- W2045654782 cites W1991619291 @default.
- W2045654782 cites W1993180192 @default.
- W2045654782 cites W2007608151 @default.
- W2045654782 cites W2010017271 @default.
- W2045654782 cites W2021694330 @default.
- W2045654782 cites W2022334432 @default.
- W2045654782 cites W2022394955 @default.
- W2045654782 cites W2023130417 @default.
- W2045654782 cites W2023271753 @default.
- W2045654782 cites W2027363322 @default.
- W2045654782 cites W2040459007 @default.
- W2045654782 cites W2049868664 @default.
- W2045654782 cites W2058466816 @default.
- W2045654782 cites W2058485208 @default.
- W2045654782 cites W2063680135 @default.
- W2045654782 cites W2065905896 @default.
- W2045654782 cites W2071551353 @default.
- W2045654782 cites W2074681440 @default.
- W2045654782 cites W2075178763 @default.
- W2045654782 cites W2077946350 @default.
- W2045654782 cites W2082529550 @default.
- W2045654782 cites W2084744864 @default.
- W2045654782 cites W2087661061 @default.
- W2045654782 cites W2091182564 @default.
- W2045654782 cites W2105833294 @default.
- W2045654782 cites W2108508060 @default.
- W2045654782 cites W2128957355 @default.
- W2045654782 cites W2143981217 @default.
- W2045654782 cites W2163646378 @default.
- W2045654782 cites W2167549547 @default.
- W2045654782 cites W2170590937 @default.
- W2045654782 doi "https://doi.org/10.3390/molecules18055032" @default.
- W2045654782 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/6269754" @default.
- W2045654782 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/23629757" @default.
- W2045654782 hasPublicationYear "2013" @default.
- W2045654782 type Work @default.
- W2045654782 sameAs 2045654782 @default.
- W2045654782 citedByCount "10" @default.
- W2045654782 countsByYear W20456547822014 @default.
- W2045654782 countsByYear W20456547822015 @default.
- W2045654782 countsByYear W20456547822016 @default.
- W2045654782 countsByYear W20456547822017 @default.
- W2045654782 countsByYear W20456547822019 @default.
- W2045654782 countsByYear W20456547822020 @default.
- W2045654782 crossrefType "journal-article" @default.
- W2045654782 hasAuthorship W2045654782A5012731266 @default.
- W2045654782 hasAuthorship W2045654782A5023259558 @default.
- W2045654782 hasAuthorship W2045654782A5044360721 @default.
- W2045654782 hasAuthorship W2045654782A5055493488 @default.
- W2045654782 hasAuthorship W2045654782A5063908281 @default.
- W2045654782 hasAuthorship W2045654782A5079070373 @default.
- W2045654782 hasAuthorship W2045654782A5088168324 @default.
- W2045654782 hasBestOaLocation W20456547821 @default.
- W2045654782 hasConcept C116834253 @default.
- W2045654782 hasConcept C124101348 @default.
- W2045654782 hasConcept C134792803 @default.
- W2045654782 hasConcept C148483581 @default.
- W2045654782 hasConcept C154945302 @default.
- W2045654782 hasConcept C164126121 @default.
- W2045654782 hasConcept C164923092 @default.
- W2045654782 hasConcept C169903167 @default.
- W2045654782 hasConcept C181199279 @default.
- W2045654782 hasConcept C185592680 @default.
- W2045654782 hasConcept C186060115 @default.
- W2045654782 hasConcept C2776317432 @default.
- W2045654782 hasConcept C41008148 @default.
- W2045654782 hasConcept C55493867 @default.
- W2045654782 hasConcept C59822182 @default.
- W2045654782 hasConcept C70721500 @default.
- W2045654782 hasConcept C71240020 @default.
- W2045654782 hasConcept C86803240 @default.
- W2045654782 hasConceptScore W2045654782C116834253 @default.
- W2045654782 hasConceptScore W2045654782C124101348 @default.
- W2045654782 hasConceptScore W2045654782C134792803 @default.
- W2045654782 hasConceptScore W2045654782C148483581 @default.
- W2045654782 hasConceptScore W2045654782C154945302 @default.
- W2045654782 hasConceptScore W2045654782C164126121 @default.
- W2045654782 hasConceptScore W2045654782C164923092 @default.