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Items: 1 to 20 of 89

1.

POT-DMC: A virtual screening method for the identification of potent hits.

Godden JW, Stahura FL, Bajorath J.

J Med Chem. 2004 Nov 4;47(23):5608-11.

PMID:
15509158
2.

Potency-scaled partitioning in descriptor spaces with increasing dimensionality.

Bajorath J.

Curr Top Med Chem. 2005;5(8):797-803. Review. Erratum in: Curr Top Med Chem. 2005;5(12):1187.

PMID:
16101419
3.

Analysis of a high-throughput screening data set using potency-scaled molecular similarity algorithms.

Vogt I, Bajorath J.

J Chem Inf Model. 2007 Mar-Apr;47(2):367-75. Epub 2007 Feb 15.

PMID:
17300172
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Similarity search profiles as a diagnostic tool for the analysis of virtual screening calculations.

Xue L, Godden JW, Stahura FL, Bajorath J.

J Chem Inf Comput Sci. 2004 Jul-Aug;44(4):1275-81.

PMID:
15272835
7.

Similarity search profiling reveals effects of fingerprint scaling in virtual screening.

Xue L, Stahura FL, Bajorath J.

J Chem Inf Comput Sci. 2004 Nov-Dec;44(6):2032-9.

PMID:
15554672
8.

Identification of nonpeptide CCR5 receptor agonists by structure-based virtual screening.

Kellenberger E, Springael JY, Parmentier M, Hachet-Haas M, Galzi JL, Rognan D.

J Med Chem. 2007 Mar 22;50(6):1294-303. Epub 2007 Feb 21.

PMID:
17311371
9.
10.

Investigation of substituent effect of 1-(3,3-diphenylpropyl)-piperidinyl phenylacetamides on CCR5 binding affinity using QSAR and virtual screening techniques.

Afantitis A, Melagraki G, Sarimveis H, Koutentis PA, Markopoulos J, Igglessi-Markopoulou O.

J Comput Aided Mol Des. 2006 Feb;20(2):83-95. Epub 2006 May 9.

PMID:
16783600
11.

Comparison of ligand-based and receptor-based virtual screening of HIV entry inhibitors for the CXCR4 and CCR5 receptors using 3D ligand shape matching and ligand-receptor docking.

Pérez-Nueno VI, Ritchie DW, Rabal O, Pascual R, Borrell JI, Teixidó J.

J Chem Inf Model. 2008 Mar;48(3):509-33. doi: 10.1021/ci700415g. Epub 2008 Feb 26.

PMID:
18298095
12.
13.

Rationalizing the role of SAR tolerance for ligand-based virtual screening.

Ripphausen P, Nisius B, Wawer M, Bajorath J.

J Chem Inf Model. 2011 Apr 25;51(4):837-42. doi: 10.1021/ci200064c. Epub 2011 Mar 25.

PMID:
21438544
14.

Ligand-based virtual screening and in silico design of new antimalarial compounds using nonstochastic and stochastic total and atom-type quadratic maps.

Marrero-Ponce Y, Iyarreta-Veitía M, Montero-Torres A, Romero-Zaldivar C, Brandt CA, Avila PE, Kirchgatter K, Machado Y.

J Chem Inf Model. 2005 Jul-Aug;45(4):1082-100.

PMID:
16045304
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17.

Identification of a series of novel derivatives as potent HCV inhibitors by a ligand-based virtual screening optimized procedure.

Melagraki G, Afantitis A, Sarimveis H, Koutentis PA, Markopoulos J, Igglessi-Markopoulou O.

Bioorg Med Chem. 2007 Dec 1;15(23):7237-47. Epub 2007 Aug 25.

PMID:
17869118
18.

Frontal affinity chromatography with MS detection of EphB2 tyrosine kinase receptor. 2. Identification of small-molecule inhibitors via coupling with virtual screening.

Toledo-Sherman L, Deretey E, Slon-Usakiewicz JJ, Ng W, Dai JR, Foster JE, Redden PR, Uger MD, Liao LC, Pasternak A, Reid N.

J Med Chem. 2005 May 5;48(9):3221-30.

PMID:
15857128
19.

Anatomy of fingerprint search calculations on structurally diverse sets of active compounds.

Godden JW, Stahura FL, Bajorath J.

J Chem Inf Model. 2005 Nov-Dec;45(6):1812-9.

PMID:
16309288
20.

Fingerprint scaling increases the probability of identifying molecules with similar activity in virtual screening calculations.

Xue L, Stahura FL, Godden JW, Bajorath J.

J Chem Inf Comput Sci. 2001 May-Jun;41(3):746-53.

PMID:
11410055
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