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Results: 1 to 20 of 153

1.

Hierarchical database screenings for HIV-1 reverse transcriptase using a pharmacophore model, rigid docking, solvation docking, and MM-PB/SA.

Wang J, Kang X, Kuntz ID, Kollman PA.

J Med Chem. 2005 Apr 7;48(7):2432-44.

PMID:
15801834
[PubMed - indexed for MEDLINE]
2.

In silico screening for non-nucleoside HIV-1 reverse transcriptase inhibitors using physicochemical filters and high-throughput docking followed by in vitro evaluation.

Bustanji Y, Al-Masri IM, Qasem A, Al-Bakri AG, Taha MO.

Chem Biol Drug Des. 2009 Sep;74(3):258-65. doi: 10.1111/j.1747-0285.2009.00852.x.

PMID:
19703027
[PubMed - indexed for MEDLINE]
3.

Docking of non-nucleoside inhibitors: neotripterifordin and its derivatives to HIV-1 reverse transcriptase.

Zhou Z, Madrid M, Madura JD.

Proteins. 2002 Dec 1;49(4):529-42.

PMID:
12402361
[PubMed - indexed for MEDLINE]
4.

A pharmacophore docking algorithm and its application to the cross-docking of 18 HIV-NNRTI's in their binding pockets.

Daeyaert F, de Jonge M, Heeres J, Koymans L, Lewi P, Vinkers MH, Janssen PA.

Proteins. 2004 Feb 15;54(3):526-33.

PMID:
14748000
[PubMed - indexed for MEDLINE]
5.

Relative free energy of binding and binding mode calculations of HIV-1 RT inhibitors based on dock-MM-PB/GS.

Zhou Z, Madura JD.

Proteins. 2004 Nov 15;57(3):493-503.

PMID:
15382241
[PubMed - indexed for MEDLINE]
6.

Computational strategies in discovering novel non-nucleoside inhibitors of HIV-1 RT.

Barreca ML, Rao A, De Luca L, Zappalà M, Monforte AM, Maga G, Pannecouque C, Balzarini J, De Clercq E, Chimirri A, Monforte P.

J Med Chem. 2005 May 5;48(9):3433-7.

PMID:
15857150
[PubMed - indexed for MEDLINE]
7.

Combining docking, molecular dynamics and the linear interaction energy method to predict binding modes and affinities for non-nucleoside inhibitors to HIV-1 reverse transcriptase.

Carlsson J, Boukharta L, Aqvist J.

J Med Chem. 2008 May 8;51(9):2648-56. doi: 10.1021/jm7012198. Epub 2008 Apr 12.

PMID:
18410085
[PubMed - indexed for MEDLINE]
8.

Docking and quantitative structure-activity relationship studies for the bisphenylbenzimidazole family of non-nucleoside inhibitors of HIV-1 reverse transcriptase.

Lagos CF, Caballero J, Gonzalez-Nilo FD, David Pessoa-Mahana C, Perez-Acle T.

Chem Biol Drug Des. 2008 Nov;72(5):360-9. doi: 10.1111/j.1747-0285.2008.00716.x.

PMID:
19012572
[PubMed - indexed for MEDLINE]
9.

Docking-MM-GB/SA and ADME screening of HIV-1 NNRTI inhibitor: nevirapine and its analogues.

Sengupta D, Verma D, Naik PK.

In Silico Biol. 2008;8(3-4):275-89.

PMID:
19032162
[PubMed - indexed for MEDLINE]
10.
12.

Flexible docking of pyridinone derivatives into the non-nucleoside inhibitor binding site of HIV-1 reverse transcriptase.

Medina-Franco JL, Rodríguez-Morales S, Juárez-Gordiano C, Hernández-Campos A, Jiménez-Barbero J, Castillo R.

Bioorg Med Chem. 2004 Dec 1;12(23):6085-95.

PMID:
15519154
[PubMed - indexed for MEDLINE]
13.

Docking experiments in the flexible non-nucleoside inhibitor binding pocket of HIV-1 reverse transcriptase.

Titmuss SJ, Keller PA, Griffith R.

Bioorg Med Chem. 1999 Jun;7(6):1163-70.

PMID:
10428388
[PubMed - indexed for MEDLINE]
14.

Structure based activity prediction of HIV-1 reverse transcriptase inhibitors.

de Jonge MR, Koymans LM, Vinkers HM, Daeyaert FF, Heeres J, Lewi PJ, Janssen PA.

J Med Chem. 2005 Mar 24;48(6):2176-83.

PMID:
15771460
[PubMed - indexed for MEDLINE]
15.

Revealing interaction mode between HIV-1 reverse transcriptase and diaryltriazine analog inhibitor.

Li Z, Han J, Chen HF.

Chem Biol Drug Des. 2008 Nov;72(5):350-9. doi: 10.1111/j.1747-0285.2008.00713.x.

PMID:
19012571
[PubMed - indexed for MEDLINE]
16.
17.

Virtual screening studies on HIV-1 reverse transcriptase inhibitors to design potent leads.

Vadivelan S, Deeksha TN, Arun S, Machiraju PK, Gundla R, Sinha BN, Jagarlapudi SA.

Eur J Med Chem. 2011 Mar;46(3):851-9. doi: 10.1016/j.ejmech.2010.12.022. Epub 2011 Jan 9.

PMID:
21272964
[PubMed - indexed for MEDLINE]
18.

Small molecule inhibitors targeting HIV-1 reverse transcriptase dimerization.

Grohmann D, Corradi V, Elbasyouny M, Baude A, Horenkamp F, Laufer SD, Manetti F, Botta M, Restle T.

Chembiochem. 2008 Apr 14;9(6):916-22. doi: 10.1002/cbic.200700669.

PMID:
18318036
[PubMed - indexed for MEDLINE]
19.

3D-QSAR models on clinically relevant K103N mutant HIV-1 reverse transcriptase obtained from two strategic considerations.

San Juan AA.

Bioorg Med Chem Lett. 2008 Feb 1;18(3):1181-94. Epub 2007 Dec 8.

PMID:
18155520
[PubMed - indexed for MEDLINE]
20.

Use of MM-PBSA in reproducing the binding free energies to HIV-1 RT of TIBO derivatives and predicting the binding mode to HIV-1 RT of efavirenz by docking and MM-PBSA.

Wang J, Morin P, Wang W, Kollman PA.

J Am Chem Soc. 2001 Jun 6;123(22):5221-30.

PMID:
11457384
[PubMed - indexed for MEDLINE]

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