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Items: 1 to 20 of 135

1.

SMILES-based quantitative structure-property relationships for half-wave potential of N-benzylsalicylthioamides.

Nesmerak K, Toropov AA, Toropova AP, Kohoutova P, Waisser K.

Eur J Med Chem. 2013 Sep;67:111-4. doi: 10.1016/j.ejmech.2013.05.031. Epub 2013 Jun 18.

PMID:
23850571
2.

QSPR modeling of the half-wave potentials of benzoxazines by optimal descriptors calculated with the SMILES.

Toropov A, Nesmerak K, Raska I Jr, Waisser K, Palat K.

Comput Biol Chem. 2006 Dec;30(6):434-7. Epub 2006 Nov 7.

PMID:
17092778
3.

CORAL: QSPR model of water solubility based on local and global SMILES attributes.

Toropov AA, Toropova AP, Benfenati E, Gini G, Leszczynska D, Leszczynski J.

Chemosphere. 2013 Jan;90(2):877-80. doi: 10.1016/j.chemosphere.2012.07.035. Epub 2012 Aug 23.

PMID:
22921649
4.

QSPR modelling of dielectric constants of π-conjugated organic compounds by means of the CORAL software.

Achary PG.

SAR QSAR Environ Res. 2014;25(6):507-26. doi: 10.1080/1062936X.2014.899267. Epub 2014 Apr 9.

PMID:
24716837
5.

coral Software: QSAR for Anticancer Agents.

Benfenati E, Toropov AA, Toropova AP, Manganaro A, Gonella Diaza R.

Chem Biol Drug Des. 2011 Jun;77(6):471-6. doi: 10.1111/j.1747-0285.2011.01117.x. Epub 2011 May 4.

PMID:
21435183
6.

QSAR as a random event: modeling of nanoparticles uptake in PaCa2 cancer cells.

Toropov AA, Toropova AP, Puzyn T, Benfenati E, Gini G, Leszczynska D, Leszczynski J.

Chemosphere. 2013 Jun;92(1):31-7. doi: 10.1016/j.chemosphere.2013.03.012. Epub 2013 Apr 6.

PMID:
23566368
7.

SMILES-based QSAR models for the calcium channel-antagonistic effect of 1,4-dihydropyridines.

Veselinović AM, Milosavljević JB, Toropov AA, Nikolić GM.

Arch Pharm (Weinheim). 2013 Feb;346(2):134-9. doi: 10.1002/ardp.201200373. Epub 2012 Dec 20.

PMID:
23280520
8.

QSPR modeling bioconcentration factor (BCF) by balance of correlations.

Toropov AA, Toropova AP, Benfenati E.

Eur J Med Chem. 2009 Jun;44(6):2544-51. doi: 10.1016/j.ejmech.2009.01.023. Epub 2009 Jan 31.

PMID:
19232785
9.

Prediction of retention characteristics of heterocyclic compounds.

Nesměrák K, Toropov AA, Toropova AP, Yildiz I, Yalcin I, Brozikova M, Klimešová V, Waisser K.

Anal Bioanal Chem. 2015 Dec;407(30):9185-9. doi: 10.1007/s00216-015-9067-6. Epub 2015 Oct 1.

PMID:
26427498
10.

In silico prediction of the β-cyclodextrin complexation based on Monte Carlo method.

Veselinović AM, Veselinović JB, Toropov AA, Toropova AP, Nikolić GM.

Int J Pharm. 2015 Nov 10;495(1):404-9. doi: 10.1016/j.ijpharm.2015.08.078. Epub 2015 Aug 28.

PMID:
26320546
11.

CORAL: QSPR modeling of rate constants of reactions between organic aromatic pollutants and hydroxyl radical.

Toropov AA, Toropova AP, Rasulev BF, Benfenati E, Gini G, Leszczynska D, Leszczynski J.

J Comput Chem. 2012 Sep 5;33(23):1902-6. doi: 10.1002/jcc.23022. Epub 2012 May 28.

PMID:
22641453
12.
13.

QSPR modeling of enthalpies of formation for organometallic compounds by SMART-based optimal descriptors.

Toropov AA, Toropova AP, Benfenati E, Manganaro A.

J Comput Chem. 2009 Nov 30;30(15):2576-82. doi: 10.1002/jcc.21263.

PMID:
19373829
14.

SMILES-based QSAR model for arylpiperazines as high-affinity 5-HT(1A) receptor ligands using CORAL.

Veselinović AM, Milosavljević JB, Toropov AA, Nikolić GM.

Eur J Pharm Sci. 2013 Feb 14;48(3):532-41. doi: 10.1016/j.ejps.2012.12.021. Epub 2012 Dec 31.

PMID:
23287365
15.

CORAL: QSPR models for solubility of [C60] and [C70] fullerene derivatives.

Toropova AP, Toropov AA, Benfenati E, Gini G, Leszczynska D, Leszczynski J.

Mol Divers. 2011 Feb;15(1):249-56. doi: 10.1007/s11030-010-9245-6. Epub 2010 Mar 27.

PMID:
20349134
16.

SMILES in QSPR/QSAR Modeling: results and perspectives.

Toropov AA, Benfenati E.

Curr Drug Discov Technol. 2007 Aug;4(2):77-116.

PMID:
17691912
17.

QSPR modeling of octanol/water partition coefficient for vitamins by optimal descriptors calculated with SMILES.

Toropov AA, Toropova AP, Raska I Jr.

Eur J Med Chem. 2008 Apr;43(4):714-40. Epub 2007 Jun 3.

PMID:
17629592
18.

Simplified molecular input line entry system-based optimal descriptors: QSAR modelling for voltage-gated potassium channel subunit Kv7.2.

Achary PG.

SAR QSAR Environ Res. 2014;25(1):73-90. doi: 10.1080/1062936X.2013.842930. Epub 2014 Mar 3.

PMID:
24580100
19.

SMILES-based QSAR approaches for carcinogenicity and anticancer activity: comparison of correlation weights for identical SMILES attributes.

Toropov AA, Toropova AP, Benfenati E, Gini G, Leszczynska D, Leszczynski J.

Anticancer Agents Med Chem. 2011 Dec;11(10):974-82.

PMID:
22023046
20.

QSAR models for toxicity of organic substances to Daphnia magna built up by using the CORAL freeware.

Toropova AP, Toropov AA, Benfenati E, Gini G.

Chem Biol Drug Des. 2012 Mar;79(3):332-8. doi: 10.1111/j.1747-0285.2011.01279.x. Epub 2012 Jan 11.

PMID:
22136580

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