Tropsha A - Search Results

1

Trust, but verify: on the importance of chemical structure curation in cheminformatics and QSAR modeling research.

Fourches D, Muratov E, Tropsha A. Fourches D, et al. Among authors: tropsha a. J Chem Inf Model. 2010 Jul 26;50(7):1189-204. doi: 10.1021/ci100176x. J Chem Inf Model. 2010. PMID: 20572635 Free PMC article.

2

Rational combinatorial library design. 2. Rational design of targeted combinatorial peptide libraries using chemical similarity probe and the inverse QSAR approaches.

Cho SJ, Zheng W, Tropsha A. Cho SJ, et al. Among authors: tropsha a. J Chem Inf Comput Sci. 1998 Mar-Apr;38(2):259-68. doi: 10.1021/ci9700945. J Chem Inf Comput Sci. 1998. PMID: 9538521

3

Novel chirality descriptors derived from molecular topology.

Golbraikh A, Bonchev D, Tropsha A. Golbraikh A, et al. Among authors: tropsha a. J Chem Inf Comput Sci. 2001 Jan-Feb;41(1):147-58. doi: 10.1021/ci000082a. J Chem Inf Comput Sci. 2001. PMID: 11206367

4

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

5

Novel ZE-isomerism descriptors derived from molecular topology and their application to QSAR analysis.

Golbraikh A, Bonchev D, Tropsha A. Golbraikh A, et al. Among authors: tropsha a. J Chem Inf Comput Sci. 2002 Jul-Aug;42(4):769-87. doi: 10.1021/ci0103469. J Chem Inf Comput Sci. 2002. PMID: 12132878

6

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

7

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 …

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

9

Modeling of p38 mitogen-activated protein kinase inhibitors using the Catalyst HypoGen and k-nearest neighbor QSAR methods.

Xiao Z, Varma S, Xiao YD, Tropsha A. Xiao Z, et al. Among authors: tropsha a. J Mol Graph Model. 2004 Oct;23(2):129-38. doi: 10.1016/j.jmgm.2004.05.001. J Mol Graph Model. 2004. PMID: 15363455

10

kappa Nearest neighbors QSAR modeling as a variational problem: theory and applications.

Itskowitz P, Tropsha A. Itskowitz P, et al. Among authors: tropsha a. J Chem Inf Model. 2005 May-Jun;45(3):777-85. doi: 10.1021/ci049628+. J Chem Inf Model. 2005. PMID: 15921467

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