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Items: 1 to 20 of 162

1.

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
2.

Exploring molecular shape analysis of styrylquinoline derivatives as HIV-1 integrase inhibitors.

Leonard JT, Roy K.

Eur J Med Chem. 2008 Jan;43(1):81-92. Epub 2007 Mar 14.

PMID:
17452064
3.

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
4.

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
5.

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
6.

Docking-based 3D-QSAR study of HIV-1 integrase inhibitors.

Gupta P, Roy N, Garg P.

Eur J Med Chem. 2009 Nov;44(11):4276-87. doi: 10.1016/j.ejmech.2009.07.010. Epub 2009 Jul 16.

PMID:
19647906
7.

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
8.
9.

Multivariate QSAR study of 4,5-dihydroxypyrimidine carboxamides as HIV-1 integrase inhibitors.

de Melo EB, Ferreira MM.

Eur J Med Chem. 2009 Sep;44(9):3577-83. doi: 10.1016/j.ejmech.2009.03.001. Epub 2009 Mar 9.

PMID:
19327872
10.

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
11.

CoMFA and CoMSIA 3D-QSAR studies on quionolone caroxylic acid derivatives inhibitors of HIV-1 integrase.

Lu P, Wei X, Zhang R.

Eur J Med Chem. 2010 Aug;45(8):3413-9. doi: 10.1016/j.ejmech.2010.04.030. Epub 2010 May 21.

PMID:
20488589
12.

3D-QSAR studies of quinoline ring derivatives as HIV-1 integrase inhibitors.

Sun XH, Guan JQ, Tan JJ, Liu C, Wang CX.

SAR QSAR Environ Res. 2012 Oct;23(7-8):683-703. doi: 10.1080/1062936X.2012.717541. Epub 2012 Sep 20.

PMID:
22991976
13.

Pharmacophore modelling and atom-based 3D-QSAR studies on N-methyl pyrimidones as HIV-1 integrase inhibitors.

Reddy KK, Singh SK, Dessalew N, Tripathi SK, Selvaraj C.

J Enzyme Inhib Med Chem. 2012 Jun;27(3):339-47. doi: 10.3109/14756366.2011.590803. Epub 2011 Jun 24.

PMID:
21699459
14.

QSAR studies of HIV-1 integrase inhibition.

Yuan H, Parrill AL.

Bioorg Med Chem. 2002 Dec;10(12):4169-83.

PMID:
12413870
15.

QSAR study of curcumine derivatives as HIV-1 integrase inhibitors.

Gupta P, Sharma A, Garg P, Roy N.

Curr Comput Aided Drug Des. 2013 Mar;9(1):141-50.

PMID:
23286784
16.

Structure-activity relationships and binding mode of styrylquinolines as potent inhibitors of HIV-1 integrase and replication of HIV-1 in cell culture.

Zouhiri F, Mouscadet JF, Mekouar K, Desmaële D, Savouré D, Leh H, Subra F, Le Bret M, Auclair C, d'Angelo J.

J Med Chem. 2000 Apr 20;43(8):1533-40.

PMID:
10780910
17.

Identification of novel HIV-1 integrase inhibitors using shape-based screening, QSAR, and docking approach.

Gupta P, Garg P, Roy N.

Chem Biol Drug Des. 2012 May;79(5):835-49. doi: 10.1111/j.1747-0285.2012.01326.x. Epub 2012 Feb 9.

PMID:
22233531
18.

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
19.

QSAR study of carboxylic acid derivatives as HIV-1 Integrase inhibitors.

Cheng Z, Zhang Y, Fu W.

Eur J Med Chem. 2010 Sep;45(9):3970-80. doi: 10.1016/j.ejmech.2010.05.052. Epub 2010 Jun 1.

PMID:
20561721
20.

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

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