Tropsha A - Search Results

1

Modeling liver-related adverse effects of drugs using knearest neighbor quantitative structure-activity relationship method.

Rodgers AD, Zhu H, Fourches D, Rusyn I, Tropsha A. Rodgers AD, et al. Among authors: tropsha a. Chem Res Toxicol. 2010 Apr 19;23(4):724-32. doi: 10.1021/tx900451r. Chem Res Toxicol. 2010. PMID: 20192250 Free PMC article.

2

Quantitative structure-activity relationship modeling of dopamine D(1) antagonists using comparative molecular field analysis, genetic algorithms-partial least-squares, and K nearest neighbor methods.

Hoffman B, Cho SJ, Zheng W, Wyrick S, Nichols DE, Mailman RB, Tropsha A. Hoffman B, et al. Among authors: tropsha a. J Med Chem. 1999 Aug 26;42(17):3217-26. doi: 10.1021/jm980415j. J Med Chem. 1999. PMID: 10464009

3

Novel variable selection quantitative structure--property relationship approach based on the k-nearest-neighbor principle.

Zheng W, Tropsha A. Zheng W, et al. Among authors: tropsha a. J Chem Inf Comput Sci. 2000 Jan;40(1):185-94. doi: 10.1021/ci980033m. J Chem Inf Comput Sci. 2000. PMID: 10661566

4

Identification of the descriptor pharmacophores using variable selection QSAR: applications to database mining.

Tropsha A, Zheng W. Tropsha A, et al. Curr Pharm Des. 2001 May;7(7):599-612. doi: 10.2174/1381612013397834. Curr Pharm Des. 2001. PMID: 11375770 Review.

5

Beware of q2!

Golbraikh A, Tropsha A. Golbraikh A, et al. Among authors: tropsha a. J Mol Graph Model. 2002 Jan;20(4):269-76. doi: 10.1016/s1093-3263(01)00123-1. J Mol Graph Model. 2002. PMID: 11858635

6

Antitumor agents. 213. Modeling of epipodophyllotoxin derivatives using variable selection k nearest neighbor QSAR method.

Xiao Z, Xiao YD, Feng J, Golbraikh A, Tropsha A, Lee KH. Xiao Z, et al. Among authors: tropsha a. J Med Chem. 2002 May 23;45(11):2294-309. doi: 10.1021/jm0105427. J Med Chem. 2002. PMID: 12014968

7

Quantitative structure-activity relationship analysis of functionalized amino acid anticonvulsant agents using k nearest neighbor and simulated annealing PLS methods.

Shen M, LeTiran A, Xiao Y, Golbraikh A, Kohn H, Tropsha A. Shen M, et al. Among authors: tropsha a. J Med Chem. 2002 Jun 20;45(13):2811-23. doi: 10.1021/jm010488u. J Med Chem. 2002. PMID: 12061883

8

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. Among authors: tropsha a. 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

9

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). 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 …

10

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. Among authors: tropsha a. Mol Divers. 2002;5(4):231-43. doi: 10.1023/a:1021372108686. Mol Divers. 2002. PMID: 12549674

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