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- Dobchev, D. A., et al.
(författare)
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Prediction of Cell-Penetrating Peptides using Artificial Neural Networks
- 2010
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Ingår i: Current Computer-Aided Drug Design. - : Bentham Science Publishers Ltd.. - 1573-4099. ; 6:2, s. 79-89
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Tidskriftsartikel (refereegranskat)abstract
- An investigation of cell-penetrating peptides (CPPs) by using combination of Artificial Neural Networks (ANN) and Principle Component Analysis (PCA) revealed that the penetration capability (penetrating/non-penetrating) of 101 examined peptides can be predicted with accuracy of 80%-100%. The inputs of the ANN are the main characteristics classifying the penetration. These molecular characteristics (descriptors) were calculated for each peptide and they provide bio-chemical insights for the criteria of penetration. Deeper analysis of the PCA results also showed clear clusterization of the peptides according to their molecular features.
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| 3. |
- JURIMAE, T, et al.
(författare)
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A SEMIEMPIRICAL STUDY OF HETEROCYCLE OLIGOMERS AND POLYMERS IN DIFFERENT DIELECTRIC MEDIA
- 1995
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Ingår i: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. - 0020-7608. ; 54:6, s. 369-379
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Tidskriftsartikel (övrigt vetenskapligt/konstnärligt)abstract
- Four common five-membered heterocycles-pyrrole, phosphole, thiophene, and furan- and their oligomers with the chain length of 2, 4, 6, and 10 units have been studied quantum chemically using the semiempirical PM3 parameterization. The oligomers of pyrrole
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| 6. |
- Andersson, Patrik, et al.
(författare)
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General and Class Specific Models for Prediction of Soil Sorption Using Various Physicochemical Descriptors
- 2002
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Ingår i: Journal of Chemical Information and Modeling. - : American Chemical Society (ACS). - 0095-2338. ; 42:6, s. 1450-9
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Tidskriftsartikel (refereegranskat)abstract
- Diverse chemical descriptors were explored for use in QSAR models aimed to screen the soil sorption potential of organic compounds. The descriptors included logP, HyperChem QSARProperties descriptors, a combination of connectivity indices, geometrical, and quantum chemical measures, and two sets from the DRAGON and CODESSA program packages, respectively. Generally, the univariate logP models were capable of capturing most of the variation and give an indication of the sorption potential. The multivariate models required refined variable selection procedures but were shown to include crucial descriptors for modeling compound classes with specific chemical characteristics.
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| 7. |
- Bogdanovic, N, et al.
(författare)
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The Swedish APP670/671 Alzheimer's disease mutation: the first evidence for strikingly increased oxidative injury in the temporal inferior cortex
- 2001
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Ingår i: Dementia and geriatric cognitive disorders. - : S. Karger AG. - 1420-8008 .- 1421-9824. ; 12:6, s. 364-370
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Tidskriftsartikel (refereegranskat)abstract
- To evaluate the level of oxidative stress (OS) in familial Alzheimer’s disease (FAD), we analysed four cerebrocortical areas from patients with Swedish FAD bearing the APP670/671 mutation. The temporal inferior cortex (TIC) from Swedish FAD patients revealed a striking 2- to 3-fold increase in diene conjugates, lipid peroxides and protein carbonyls, compared to sporadic Alzheimer’s disease (AD). Compared with TIC from sporadic AD patients, the mutation carriers showed a markedly decreased activity of catalase (CAT) in the same area, and the same trend was found for another antioxidant enzyme, superoxide dismutase. These results are consistent with the deep oxidative injury of TIC in Swedish FAD. In the frontal inferior cortex (FIC), sensory postcentral cortex (SPCC) and occipital primary cortex (OPC) from Swedish FAD, the parameters of oxidative injury tended to be higher than in sporadic AD. Only the increase in the levels of lipid hydroperoxides in SPCC and of protein carbonyls in OPC was significant. Compared to sporadic AD, Swedish FAD showed a significant increase in GSSG levels and the GSSG/2GSH ratio in the FIC, SPCC and OPC. A significantly decreased activity of CAT was detectable for the SPCC and OPC in Swedish FAD. Increased OS might play a crucial role in the rapid progression of Swedish FAD from the associative temporal cortex to the primary cerebrocortical areas.
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