Zobrazeno 1 - 10
of 37
pro vyhledávání: '"Svava Ósk Jónsdóttir"'
Publikováno v:
ACS Omega, Vol 3, Iss 4, Pp 4357-4371 (2018)
Externí odkaz:
https://doaj.org/article/9fefbd034358404ca04913f3bde55fa0
Publikováno v:
ACS Omega, Vol 3, Iss 4, Pp 4357-4371 (2018)
ACS Omega
ACS Omega
Estimating the correct binding modes of ligands in protein-ligand complexes is crucial not only in the drug discovery process but also for elucidating potential toxicity mechanisms. In the current paper, we propose a computational modeling workflow u
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::daf5e4698e862a79da1312f680dcf539
https://doaj.org/article/9fefbd034358404ca04913f3bde55fa0
https://doaj.org/article/9fefbd034358404ca04913f3bde55fa0
Physicologically Based Toxicokinetic Models of Tebuconazole and Application in Human Risk Assessment
Publikováno v:
Chemical Research in Toxicology. 29:715-734
A series of physiologically based toxicokinetic (PBTK) models for tebuconazole were developed in four species, rat, rabbit, rhesus monkey, and human. The developed models were analyzed with respect to the application of the models in higher tier huma
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::637e4cc1dfb8e2eb43035fe3d557be9d
https://doi.org/10.1021/acs.chemrestox.5b00341
https://doi.org/10.1021/acs.chemrestox.5b00341
Estimating the correct binding modes of ligands in protein-ligand complexes is not only crucial in the drug discovery process, but also for elucidating potential toxicity mechanisms. In the current paper, we discuss and demonstrate a computational mo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::81a6400a44f0c797a94fb84d9232dc28
Publikováno v:
Proteins: Structure, Function, and Bioinformatics. 81:1212-1221
The UNC-45 chaperone protein interacts with and affects the folding, stability, and the ATPase activity of myosins. It plays a critical role in the cardiomyopathy development and in the breast cancer tumor growth. Here we propose the first structural
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3eb599385b71b327f17993390bc7865d
https://doi.org/10.1002/prot.24270
https://doi.org/10.1002/prot.24270
Publikováno v:
Molecular Pharmaceutics. 6:144-157
The B-RAF kinase plays an important role both in tumor induction and maintenance in several cancers. The molecular basis of the inactive B-RAF(WT) and B-RAF(V600E) inhibition and selectivity of a series of inhibitors was examined with a combination o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::130cae5d12da9f6bce64f0db746cf7ac
https://doi.org/10.1021/mp8001107
https://doi.org/10.1021/mp8001107
Publikováno v:
Bioinformatics. 21:2145-2160
Motivation: To gather information about available databases and chemoinformatics methods for prediction of properties relevant to the drug discovery and optimization process. Results: We present an overview of the most important databases with 2-dime
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::644df9ad47a5c1d2d29dd0c25e0a8418
https://doi.org/10.1093/bioinformatics/bti314
https://doi.org/10.1093/bioinformatics/bti314
Publikováno v:
Industrial & Engineering Chemistry Research. 42:4241-4259
Quantitative Structure−Property Relationship (QSPR) models for prediction of various thermodynamic properties of simple organic compounds have been developed. A number of new descriptors are proposed and used alongside with descriptors available wi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::210ec75dc235f61d52ecae80d6927e47
https://doi.org/10.1021/ie030226l
https://doi.org/10.1021/ie030226l
Publikováno v:
The Journal of Chemical Thermodynamics. 34:1545-1555
The vapour pressure of water above an aqueous solution of sucrose at T=298.06 K has been measured for 9 sucrose mole fractions up to 0.12. Vapour pressure measurements have also been made on aqueous solutions of meso-erythritol, xylitol, sorbitol, fr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::36ae9556f2bb2274df28e6581c9688cc
https://doi.org/10.1016/s0021-9614(02)00172-6
https://doi.org/10.1016/s0021-9614(02)00172-6
Publikováno v:
Journal of Molecular Modeling. 8:277-289
Values for nine descriptors for QSPR (quantitative structure-property relationships) modeling of physical properties of 96 alkanes, alcohols, ethers, diols, triols and cyclic alkanes and alcohols in conjunction with the program Codessa are presented.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0579f2b89397393ac32aae9622fba2de
https://doi.org/10.1007/s00894-002-0096-7
https://doi.org/10.1007/s00894-002-0096-7