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Items: 1 to 20 of 162

1.

SMILES-based optimal descriptors: QSAR modeling of carcinogenicity by balance of correlations with ideal slopes.

Toropov AA, Toropova AP, Benfenati E.

Eur J Med Chem. 2010 Sep;45(9):3581-7. doi: 10.1016/j.ejmech.2010.05.002. Epub 2010 May 13.

PMID:
20570021
2.

Additive SMILES-based carcinogenicity models: Probabilistic principles in the search for robust predictions.

Toropov AA, Toropova AP, Benfenati E.

Int J Mol Sci. 2009 Jul 8;10(7):3106-27. doi: 10.3390/ijms10073106.

3.

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
4.

SMILES-based optimal descriptors: QSAR analysis of fullerene-based HIV-1 PR inhibitors by means of balance of correlations.

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

J Comput Chem. 2010 Jan 30;31(2):381-92. doi: 10.1002/jcc.21333.

PMID:
19479738
5.

QSAR modeling of acute toxicity by balance of correlations.

Toropov AA, Rasulev BF, Leszczynski J.

Bioorg Med Chem. 2008 Jun 1;16(11):5999-6008. doi: 10.1016/j.bmc.2008.04.055. Epub 2008 Apr 26.

PMID:
18482841
6.

QSAR modelling of carcinogenicity by balance of correlations.

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

Mol Divers. 2009 Aug;13(3):367-73. doi: 10.1007/s11030-009-9113-4. Epub 2009 Feb 4.

PMID:
19190994
7.

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
8.

QSAR-modeling of toxicity of organometallic compounds by means of the balance of correlations for InChI-based optimal descriptors.

Toropov AA, Toropova AP, Benfenati E.

Mol Divers. 2010 Feb;14(1):183-92. doi: 10.1007/s11030-009-9156-6. Epub 2009 May 19.

PMID:
19452257
9.

A new bioconcentration factor model based on SMILES and indices of presence of atoms.

Toropova AP, Toropov AA, Lombardo A, Roncaglioni A, Benfenati E, Gini G.

Eur J Med Chem. 2010 Sep;45(9):4399-402. doi: 10.1016/j.ejmech.2010.06.019. Epub 2010 Jun 17.

PMID:
20599297
10.

QSPR modeling of octanol/water partition coefficient of antineoplastic agents by balance of correlations.

Toropov AA, Toropova AP, Raska I, Benfenati E.

Eur J Med Chem. 2010 Apr;45(4):1639-47. doi: 10.1016/j.ejmech.2009.12.043. Epub 2010 Jan 6.

PMID:
20106561
11.

CORAL: quantitative structure-activity relationship models for estimating toxicity of organic compounds in rats.

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

J Comput Chem. 2011 Sep;32(12):2727-33. doi: 10.1002/jcc.21848. Epub 2011 Jun 8.

PMID:
21656789
12.

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
13.

QSAR modelling for mutagenic potency of heteroaromatic amines by optimal SMILES-based descriptors.

Toropov AA, Toropova AP, Benfenati E.

Chem Biol Drug Des. 2009 Mar;73(3):301-12. doi: 10.1111/j.1747-0285.2009.00778.x. Erratum in: Chem Biol Drug Des. 2009 Apr;73(4):482.

PMID:
19207466
14.

InChI-based optimal descriptors: QSAR analysis of fullerene[C60]-based HIV-1 PR inhibitors by correlation balance.

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

Eur J Med Chem. 2010 Apr;45(4):1387-94. doi: 10.1016/j.ejmech.2009.12.037. Epub 2010 Jan 6.

PMID:
20116899
15.

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
16.

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
17.

Simplified molecular input-line entry system and International Chemical Identifier in the QSAR analysis of styrylquinoline derivatives as HIV-1 integrase inhibitors.

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

Chem Biol Drug Des. 2011 May;77(5):343-60. doi: 10.1111/j.1747-0285.2011.01109.x. Epub 2011 Mar 25.

PMID:
21352501
18.

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
19.

SMILES as an alternative to the graph in QSAR modelling of bee toxicity.

Toropov AA, Benfenati E.

Comput Biol Chem. 2007 Feb;31(1):57-60. Epub 2007 Jan 5.

PMID:
17275412
20.

QSAR Models for the Reactivation of Sarin Inhibited AChE by Quaternary Pyridinium Oximes Based on Monte Carlo Method.

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

Curr Comput Aided Drug Des. 2014 Nov 26. [Epub ahead of print]

PMID:
25479380

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