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Items: 1 to 20 of 106

1.

QSAR modeling: where have you been? Where are you going to?

Cherkasov A, Muratov EN, Fourches D, Varnek A, Baskin II, Cronin M, Dearden J, Gramatica P, Martin YC, Todeschini R, Consonni V, Kuz'min VE, Cramer R, Benigni R, Yang C, Rathman J, Terfloth L, Gasteiger J, Richard A, Tropsha A.

J Med Chem. 2014 Jun 26;57(12):4977-5010. doi: 10.1021/jm4004285. Epub 2014 Jan 6.

2.
3.

Predictive QSAR modeling workflow, model applicability domains, and virtual screening.

Tropsha A, Golbraikh A.

Curr Pharm Des. 2007;13(34):3494-504. Review.

PMID:
18220786
4.

The advancement of multidimensional QSAR for novel drug discovery - where are we headed?

Wang T, Yuan XS, Wu MB, Lin JP, Yang LR.

Expert Opin Drug Discov. 2017 Aug;12(8):769-784. doi: 10.1080/17460441.2017.1336157. Epub 2017 Jun 8. Review.

PMID:
28562095
5.

QSAR modeling of the antimicrobial activity of peptides as a mathematical function of a sequence of amino acids.

Toropova MA, Veselinović AM, Veselinović JB, Stojanović DB, Toropov AA.

Comput Biol Chem. 2015 Dec;59 Pt A:126-30. doi: 10.1016/j.compbiolchem.2015.09.009. Epub 2015 Sep 21.

PMID:
26454621
6.

Prediction of rodent carcinogenic potential of naturally occurring chemicals in the human diet using high-throughput QSAR predictive modeling.

Valerio LG Jr, Arvidson KB, Chanderbhan RF, Contrera JF.

Toxicol Appl Pharmacol. 2007 Jul 1;222(1):1-16. Epub 2007 Mar 24.

PMID:
17482223
7.

Quantitative structure-activity relationship methods: perspectives on drug discovery and toxicology.

Perkins R, Fang H, Tong W, Welsh WJ.

Environ Toxicol Chem. 2003 Aug;22(8):1666-79. Review.

PMID:
12924569
8.
9.

Quantitative structure-activity relationship: promising advances in drug discovery platforms.

Wang T, Wu MB, Lin JP, Yang LR.

Expert Opin Drug Discov. 2015 Dec;10(12):1283-300. doi: 10.1517/17460441.2015.1083006. Epub 2015 Sep 11. Review.

PMID:
26358617
10.

From QSAR to QSIIR: searching for enhanced computational toxicology models.

Zhu H.

Methods Mol Biol. 2013;930:53-65. doi: 10.1007/978-1-62703-059-5_3. Review.

PMID:
23086837
11.

QSAR modeling of GPCR ligands: methodologies and examples of applications.

Tropsha A, Wang SX.

Ernst Schering Found Symp Proc. 2006;(2):49-73. Review.

PMID:
17703577
13.

Fragment-based QSAR: perspectives in drug design.

Salum LB, Andricopulo AD.

Mol Divers. 2009 Aug;13(3):277-85. doi: 10.1007/s11030-009-9112-5. Epub 2009 Jan 31. Review.

PMID:
19184499
14.

Application of topological descriptors in QSAR and drug design: history and new trends.

Gozalbes R, Doucet JP, Derouin F.

Curr Drug Targets Infect Disord. 2002 Mar;2(1):93-102. Review.

PMID:
12462157
15.

QSAR modeling and design of cationic antimicrobial peptides based on structural properties of amino acids.

Wang Y, Ding Y, Wen H, Lin Y, Hu Y, Zhang Y, Xia Q, Lin Z.

Comb Chem High Throughput Screen. 2012 May 1;15(4):347-53.

PMID:
22263858
16.

Testing computational toxicology models with phytochemicals.

Valerio LG Jr, Arvidson KB, Busta E, Minnier BL, Kruhlak NL, Benz RD.

Mol Nutr Food Res. 2010 Feb;54(2):186-94. doi: 10.1002/mnfr.200900259.

PMID:
20024931
17.

Short linear cationic antimicrobial peptides: screening, optimizing, and prediction.

Hilpert K, Fjell CD, Cherkasov A.

Methods Mol Biol. 2008;494:127-59. doi: 10.1007/978-1-59745-419-3_8.

PMID:
18726572
18.

Computer-modeling-based QSARs for analyzing experimental data on biotransformation and toxicity.

Soffers AE, Boersma MG, Vaes WH, Vervoort J, Tyrakowska B, Hermens JL, Rietjens IM.

Toxicol In Vitro. 2001 Aug-Oct;15(4-5):539-51. Review.

PMID:
11566589
19.

QSAR modeling of nanomaterials.

Burello E, Worth AP.

Wiley Interdiscip Rev Nanomed Nanobiotechnol. 2011 May-Jun;3(3):298-306. doi: 10.1002/wnan.137. Epub 2011 Mar 7. Review.

PMID:
21384562
20.

QSAR and QM/MM approaches applied to drug metabolism prediction.

Braga RC, Andrade CH.

Mini Rev Med Chem. 2012 Jun;12(6):573-82.

PMID:
22587770

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