Zobrazeno 1 - 10
of 148
pro vyhledávání: '"Pablo R. Duchowicz"'
Publikováno v:
Results in Chemistry, Vol 4, Iss , Pp 100256- (2022)
A useful QSAR model was developed to predict the antichagas activity for 760 fenarimol analogues obtained from the ChEMBL database, which are considered as very active and selective inhibitors of Trypanosoma cruzi. Various molecular descriptor progra
Externí odkaz:
https://doaj.org/article/0ca1ac9347754055bcde3f137fe339e3
Autor:
Lina S. Prieto Cárdenas, Karen A. Arias Soler, Diana L. Nossa González, Wilson E. Rozo Núñez, Agobardo Cárdenas-Chaparro, Pablo R. Duchowicz, Jovanny A. Gómez Castaño
Publikováno v:
Pharmaceuticals, Vol 15, Iss 6, p 687 (2022)
Chagas and leishmaniasis are two neglected diseases considered as public health problems worldwide, for which there is no effective, low-cost, and low-toxicity treatment for the host. Naphthoquinones are ligands with redox properties involved in oxid
Externí odkaz:
https://doaj.org/article/dbcc595e39cb457e82af33db806ab67a
Autor:
Juan C. Garro Martinez, Pablo R. Duchowicz, Mario R. Estrada, Graciela N. Zamarbide, Eduardo A. Castro
Publikováno v:
International Journal of Molecular Sciences, Vol 12, Iss 12, Pp 9354-9368 (2011)
Present work employs the QSAR formalism to predict the ED50 anticonvulsant activity of ringed-enaminones, in order to apply these relationships for the prediction of unknown open-chain compounds containing the same types of functional groups in their
Externí odkaz:
https://doaj.org/article/7c92a9fc0ffb4a05aba9530fc9b8cafd
Autor:
Pablo R. Duchowicz
Publikováno v:
Cells, Vol 7, Iss 2, p 13 (2018)
A structurally diverse dataset of 530 polo-like kinase-1 (PLK1) inhibitors is compiled from the ChEMBL database and studied by means of a conformation-independent quantitative structure-activity relationship (QSAR) approach. A large number (26,761) o
Externí odkaz:
https://doaj.org/article/8b51f75663e345a9a6bdfb87fbf5c95c
Autor:
Eduardo A. Castro, Pablo R. Duchowicz
Publikováno v:
International Journal of Molecular Sciences, Vol 10, Iss 6, Pp 2558-2577 (2009)
A rapidly growing area of modern pharmaceutical research is the prediction of aqueous solubility of drug-sized compounds from their molecular structures. There exist many different reasons for considering this physico-chemical property as a key param
Externí odkaz:
https://doaj.org/article/57fe5d2a6c3b40089b239aa6fc260365
Publikováno v:
Molecules, Vol 9, Iss 12, Pp 1019-1033 (2004)
We report the results of a calculation of the normal boiling points of a representative set of 200 organic molecules through the application of QSPR theory. For this purpose we have used a particular set of flexible molecular descriptors, the so call
Externí odkaz:
https://doaj.org/article/5e57e36074d1458abfdb1e6fa3739746
Publikováno v:
The Scientific World Journal, Vol 4, Pp 956-964 (2004)
Dipole moments of hydrocarbons are not an easy property to model with conventional 2D descriptors. A comparison of the performance of the most commonly used sets of topological descriptors is presented, each set containing descriptors derived from th
Externí odkaz:
https://doaj.org/article/7c23932a0d294af7baf8cf8ad13ddcfb
Publikováno v:
Critical Reviews in Food Science and Nutrition. :1-39
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7ec49aa23fa4b6d96de1b3248efa1db4
https://doi.org/10.1080/10408398.2022.2124948
https://doi.org/10.1080/10408398.2022.2124948
Publikováno v:
Journal of Molecular Modeling. 29
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d6d1914e66981f47492f4856588d3517
https://doi.org/10.1007/s00894-022-05392-5
https://doi.org/10.1007/s00894-022-05392-5
Autor:
Marcelo A. Comini, Pablo R. Duchowicz, Diego Benítez, Carolina Leticia Bellera, Juan Ignacio Alice, Alan Talevi
Publikováno v:
SEDICI (UNLP)
Universidad Nacional de La Plata
instacron:UNLP
Universidad Nacional de La Plata
instacron:UNLP
Trypanosomatid-caused diseases are among the neglected infectious diseases with the highest disease burden, affecting about 27 million people worldwide and, in particular, socio-economically vulnerable populations. Trypanothione synthetase (TryS) is
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::12af442fe5340785763585db004852ab
https://doi.org/10.1007/s11030-021-10265-9
https://doi.org/10.1007/s11030-021-10265-9