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Items: 14

1.

Designing modulators of monoamine transporters using virtual screening techniques.

Mortensen OV, Kortagere S.

Front Pharmacol. 2015 Sep 29;6:223. doi: 10.3389/fphar.2015.00223. eCollection 2015. Review.

2.

Blind prediction of HIV integrase binding from the SAMPL4 challenge.

Mobley DL, Liu S, Lim NM, Wymer KL, Perryman AL, Forli S, Deng N, Su J, Branson K, Olson AJ.

J Comput Aided Mol Des. 2014 Apr;28(4):327-45. doi: 10.1007/s10822-014-9723-5. Epub 2014 Mar 5. Review.

3.

Virtual screening of integrase inhibitors by large scale binding free energy calculations: the SAMPL4 challenge.

Gallicchio E, Deng N, He P, Wickstrom L, Perryman AL, Santiago DN, Forli S, Olson AJ, Levy RM.

J Comput Aided Mol Des. 2014 Apr;28(4):475-90. doi: 10.1007/s10822-014-9711-9. Epub 2014 Feb 7.

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5.

Bicyclic 1-hydroxy-2-oxo-1,2-dihydropyridine-3-carboxamide-containing HIV-1 integrase inhibitors having high antiviral potency against cells harboring raltegravir-resistant integrase mutants.

Zhao XZ, Smith SJ, Métifiot M, Johnson BC, Marchand C, Pommier Y, Hughes SH, Burke TR Jr.

J Med Chem. 2014 Feb 27;57(4):1573-82. doi: 10.1021/jm401902n. Epub 2014 Feb 10.

6.

Structural basis of Mos1 transposase inhibition by the anti-retroviral drug Raltegravir.

Wolkowicz UM, Morris ER, Robson M, Trubitsyna M, Richardson JM.

ACS Chem Biol. 2014 Mar 21;9(3):743-51. doi: 10.1021/cb400791u. Epub 2014 Jan 10.

7.

Oroxylin A inhibits hemolysis via hindering the self-assembly of α-hemolysin heptameric transmembrane pore.

Dong J, Qiu J, Zhang Y, Lu C, Dai X, Wang J, Li H, Wang X, Tan W, Luo M, Niu X, Deng X.

PLoS Comput Biol. 2013;9(1):e1002869. doi: 10.1371/journal.pcbi.1002869. Epub 2013 Jan 17.

8.

Ligand access to the active site in Thermus thermophilus ba(3) and bovine heart aa(3) cytochrome oxidases.

McDonald W, Funatogawa C, Li Y, Szundi I, Chen Y, Fee JA, Stout CD, Einarsdóttir Ó.

Biochemistry. 2013 Jan 29;52(4):640-52. doi: 10.1021/bi301358a. Epub 2013 Jan 18.

9.

Probing chelation motifs in HIV integrase inhibitors.

Agrawal A, DeSoto J, Fullagar JL, Maddali K, Rostami S, Richman DD, Pommier Y, Cohen SM.

Proc Natl Acad Sci U S A. 2012 Feb 14;109(7):2251-6. doi: 10.1073/pnas.1112389109. Epub 2012 Jan 27.

10.

Molecular recognition in the case of flexible targets.

Ivetac A, McCammon JA.

Curr Pharm Des. 2011;17(17):1663-71.

11.

Structure-analysis of the HIV-1 integrase Y143C/R raltegravir resistance mutation in association with the secondary mutation T97A.

Reigadas S, Masquelier B, Calmels C, Laguerre M, Lazaro E, Vandenhende M, Neau D, Fleury H, Andréola ML.

Antimicrob Agents Chemother. 2011 Jul;55(7):3187-94. doi: 10.1128/AAC.00071-11. Epub 2011 May 16.

12.

Biomolecularmodeling and simulation: a field coming of age.

Schlick T, Collepardo-Guevara R, Halvorsen LA, Jung S, Xiao X.

Q Rev Biophys. 2011 May;44(2):191-228. doi: 10.1017/S0033583510000284. Review.

13.

Computer-aided drug-discovery techniques that account for receptor flexibility.

Durrant JD, McCammon JA.

Curr Opin Pharmacol. 2010 Dec;10(6):770-4. doi: 10.1016/j.coph.2010.09.001. Epub 2010 Sep 29. Review.

14.

Structure-based modeling of the functional HIV-1 intasome and its inhibition.

Krishnan L, Li X, Naraharisetty HL, Hare S, Cherepanov P, Engelman A.

Proc Natl Acad Sci U S A. 2010 Sep 7;107(36):15910-5. doi: 10.1073/pnas.1002346107. Epub 2010 Aug 23.

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