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QSAR modeling using chirality descriptors derived from molecular topology.
Golbraikh A, Tropsha A. Golbraikh A, et al. J Chem Inf Comput Sci. 2003 Jan-Feb;43(1):144-54. doi: 10.1021/ci025516b. J Chem Inf Comput Sci. 2003. PMID: 12546547
To circumvent this problem, we recently introduced chirality descriptors derived from molecular graphs and applied them in QSAR studies of ecdysteroids (Golbraikh A.; Bonchev, D.; Tropsha, A. J. Chem. Inf. Comput. Sci. 2001,41, 147-158). In this paper, we ext …
To circumvent this problem, we recently introduced chirality descriptors derived from molecular graphs and applied them in QSAR studies of e …
Combinatorial QSAR modeling of P-glycoprotein substrates.
de Cerqueira Lima P, Golbraikh A, Oloff S, Xiao Y, Tropsha A. de Cerqueira Lima P, et al. Among authors: golbraikh a. J Chem Inf Model. 2006 May-Jun;46(3):1245-54. doi: 10.1021/ci0504317. J Chem Inf Model. 2006. PMID: 16711744
Quantitative structure-activity (property) relationship (QSAR/QSPR) models are typically generated with a single modeling technique using one type of molecular descriptors. Recently, we have begun to explore a combinatorial QSAR approach which employs various combin …
Quantitative structure-activity (property) relationship (QSAR/QSPR) models are typically generated with a single modeling technique u …
Discovery of novel antimalarial compounds enabled by QSAR-based virtual screening.
Zhang L, Fourches D, Sedykh A, Zhu H, Golbraikh A, Ekins S, Clark J, Connelly MC, Sigal M, Hodges D, Guiguemde A, Guy RK, Tropsha A. Zhang L, et al. Among authors: golbraikh a. J Chem Inf Model. 2013 Feb 25;53(2):475-92. doi: 10.1021/ci300421n. Epub 2013 Jan 23. J Chem Inf Model. 2013. PMID: 23252936 Free PMC article.
Data set modelability by QSAR.
Golbraikh A, Muratov E, Fourches D, Tropsha A. Golbraikh A, et al. J Chem Inf Model. 2014 Jan 27;54(1):1-4. doi: 10.1021/ci400572x. Epub 2014 Jan 8. J Chem Inf Model. 2014. PMID: 24251851 Free PMC article.
42 results