Skip to main page content
U.S. flag

An official website of the United States government

Dot gov

The .gov means it’s official.
Federal government websites often end in .gov or .mil. Before sharing sensitive information, make sure you’re on a federal government site.

Https

The site is secure.
The https:// ensures that you are connecting to the official website and that any information you provide is encrypted and transmitted securely.

Access keys NCBI Homepage MyNCBI Homepage Main Content Main Navigation

Search Page

Filters

My NCBI Filters

Text availability

Article attribute

Article type

Publication date

Search Results

42 results

Filters applied: . Clear all
Results are displayed in a computed author sort order. The Results By Year timeline is not available.
Page 1
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
Recently, we have begun to explore a combinatorial QSAR approach which employs various combinations of optimization methods and descriptor types and includes rigorous and consistent model validation (Kovatcheva, A.; Golbraikh, A.; Oloff, S.; Xiao, Y.; …
Recently, we have begun to explore a combinatorial QSAR approach which employs various combinations of optimization methods and descr …
Novel ZE-isomerism descriptors derived from molecular topology and their application to QSAR analysis.
Golbraikh A, Bonchev D, Tropsha A. Golbraikh A, et al. J Chem Inf Comput Sci. 2002 Jul-Aug;42(4):769-87. doi: 10.1021/ci0103469. J Chem Inf Comput Sci. 2002. PMID: 12132878
This approach is similar to the one described previously for topological chirality descriptors (Golbraikh, A., et al. J. Chem. Inf. Comput. Sci. 2001, 41, 147-158). ...The applicability of ZE-isomerism descriptors to QSAR analysis is demonstrated in the studies of …
This approach is similar to the one described previously for topological chirality descriptors (Golbraikh, A., et al. J. Chem. …
Predictive QSAR modeling based on diversity sampling of experimental datasets for the training and test set selection.
Golbraikh A, Tropsha A. Golbraikh A, et al. J Comput Aided Mol Des. 2002 May-Jun;16(5-6):357-69. doi: 10.1023/a:1020869118689. J Comput Aided Mol Des. 2002. PMID: 12489684
One of the most important characteristics of Quantitative Structure Activity Relashionships (QSAR) models is their predictive power. The latter can be defined as the ability of a model to predict accurately the target property (e.g., biological activity) of compounds that …
One of the most important characteristics of Quantitative Structure Activity Relashionships (QSAR) models is their predictive power. The lat …
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). ...The results presen …
To circumvent this problem, we recently introduced chirality descriptors derived from molecular graphs and applied them in QSAR studies of e …
Predictive QSAR modeling based on diversity sampling of experimental datasets for the training and test set selection.
Golbraikh A, Tropsha A. Golbraikh A, et al. Mol Divers. 2002;5(4):231-43. doi: 10.1023/a:1021372108686. Mol Divers. 2002. PMID: 12549674
One of the most important characteristics of Quantitative Structure Activity Relashionships (QSAR) models is their predictive power. The latter can be defined as the ability of a model to predict accurately the target property (e.g., biological activity) of compounds that …
One of the most important characteristics of Quantitative Structure Activity Relashionships (QSAR) models is their predictive power. The lat …
Rational selection of training and test sets for the development of validated QSAR models.
Golbraikh A, Shen M, Xiao Z, Xiao YD, Lee KH, Tropsha A. Golbraikh A, et al. J Comput Aided Mol Des. 2003 Feb-Apr;17(2-4):241-53. doi: 10.1023/a:1025386326946. J Comput Aided Mol Des. 2003. PMID: 13677490
Using k nearest neighbors (kNN) variable selection QSAR method for the analysis of several datasets, we have demonstrated recently that the widely accepted leave-one-out (LOO) cross-validated R2 (q2) is an inadequate characteristic to assess the predictive ability of the models [ …
Using k nearest neighbors (kNN) variable selection QSAR method for the analysis of several datasets, we have demonstrated recently that the …
Combinatorial QSAR of ambergris fragrance compounds.
Kovatcheva A, Golbraikh A, Oloff S, Xiao YD, Zheng W, Wolschann P, Buchbauer G, Tropsha A. Kovatcheva A, et al. Among authors: golbraikh a. J Chem Inf Comput Sci. 2004 Mar-Apr;44(2):582-95. doi: 10.1021/ci034203t. J Chem Inf Comput Sci. 2004. PMID: 15032539
A combinatorial quantitative structure-activity relationships (Combi-QSAR) approach has been developed and applied to a data set of 98 ambergris fragrance compounds with complex stereochemistry. ...Seven different descriptor collections were generated with commercia …
A combinatorial quantitative structure-activity relationships (Combi-QSAR) approach has been developed and applied to a data s …
42 results