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

272 results

Filters applied: . Clear all
Results are displayed in a computed author sort order. The Results By Year timeline is not available.
Page 1
QSAR without borders.
Muratov EN, Bajorath J, Sheridan RP, Tetko IV, Filimonov D, Poroikov V, Oprea TI, Baskin II, Varnek A, Roitberg A, Isayev O, Curtarolo S, Fourches D, Cohen Y, Aspuru-Guzik A, Winkler DA, Agrafiotis D, Cherkasov A, Tropsha A. Muratov EN, et al. Among authors: tropsha a. Chem Soc Rev. 2020 Jun 7;49(11):3525-3564. doi: 10.1039/d0cs00098a. Epub 2020 May 1. Chem Soc Rev. 2020. PMID: 32356548 Free PMC article. Review.
QSAR modeling using chirality descriptors derived from molecular topology.
Golbraikh A, Tropsha A. Golbraikh A, et al. Among authors: tropsha a. 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). ...All models were de …
To circumvent this problem, we recently introduced chirality descriptors derived from molecular graphs and applied them in QSAR studies of e …
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. Among authors: tropsha a. 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 …
272 results