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Items: 1 to 20 of 169

1.

A novel and efficient ligand-based virtual screening approach using the HWZ scoring function and an enhanced shape-density model.

Hamza A, Wei NN, Hao C, Xiu Z, Zhan CG.

J Biomol Struct Dyn. 2013;31(11):1236-50. doi: 10.1080/07391102.2012.732341. Epub 2012 Nov 12.

PMID:
23140256
2.

Ligand-based virtual screening approach using a new scoring function.

Hamza A, Wei NN, Zhan CG.

J Chem Inf Model. 2012 Apr 23;52(4):963-74. doi: 10.1021/ci200617d. Epub 2012 Apr 9.

3.

SABRE: ligand/structure-based virtual screening approach using consensus molecular-shape pattern recognition.

Wei NN, Hamza A.

J Chem Inf Model. 2014 Jan 27;54(1):338-46. doi: 10.1021/ci4005496. Epub 2013 Dec 23.

PMID:
24328054
4.

Comparison of structure- and ligand-based virtual screening protocols considering hit list complementarity and enrichment factors.

Krüger DM, Evers A.

ChemMedChem. 2010 Jan;5(1):148-58. doi: 10.1002/cmdc.200900314.

PMID:
19908272
5.

Consensus scoring criteria for improving enrichment in virtual screening.

Yang JM, Chen YF, Shen TW, Kristal BS, Hsu DF.

J Chem Inf Model. 2005 Jul-Aug;45(4):1134-46.

PMID:
16045308
6.

Rapid shape-based ligand alignment and virtual screening method based on atom/feature-pair similarities and volume overlap scoring.

Sastry GM, Dixon SL, Sherman W.

J Chem Inf Model. 2011 Oct 24;51(10):2455-66. doi: 10.1021/ci2002704. Epub 2011 Sep 15.

PMID:
21870862
7.

A reverse combination of structure-based and ligand-based strategies for virtual screening.

Cortés-Cabrera A, Gago F, Morreale A.

J Comput Aided Mol Des. 2012 Mar;26(3):319-27. doi: 10.1007/s10822-012-9558-x. Epub 2012 Mar 7.

PMID:
22395903
8.

ElectroShape: fast molecular similarity calculations incorporating shape, chirality and electrostatics.

Armstrong MS, Morris GM, Finn PW, Sharma R, Moretti L, Cooper RI, Richards WG.

J Comput Aided Mol Des. 2010 Sep;24(9):789-801. doi: 10.1007/s10822-010-9374-0. Epub 2010 Jul 8.

PMID:
20614163
9.

Computation of 3D queries for ROCS based virtual screens.

Tawa GJ, Baber JC, Humblet C.

J Comput Aided Mol Des. 2009 Dec;23(12):853-68. doi: 10.1007/s10822-009-9302-3. Epub 2009 Sep 26.

PMID:
19820902
10.

Performance evaluation of 2D fingerprint and 3D shape similarity methods in virtual screening.

Hu G, Kuang G, Xiao W, Li W, Liu G, Tang Y.

J Chem Inf Model. 2012 May 25;52(5):1103-13. doi: 10.1021/ci300030u. Epub 2012 May 11.

PMID:
22551340
11.

Efficient virtual screening using multiple protein conformations described as negative images of the ligand-binding site.

Virtanen SI, Pentikäinen OT.

J Chem Inf Model. 2010 Jun 28;50(6):1005-11. doi: 10.1021/ci100121c.

PMID:
20504004
12.

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
13.

Scoring ligand similarity in structure-based virtual screening.

Zavodszky MI, Rohatgi A, Van Voorst JR, Yan H, Kuhn LA.

J Mol Recognit. 2009 Jul-Aug;22(4):280-92. doi: 10.1002/jmr.942.

PMID:
19235177
14.

Comparison of shape-matching and docking as virtual screening tools.

Hawkins PC, Skillman AG, Nicholls A.

J Med Chem. 2007 Jan 11;50(1):74-82.

PMID:
17201411
15.

Improving the accuracy of ultrafast ligand-based screening: incorporating lipophilicity into ElectroShape as an extra dimension.

Armstrong MS, Finn PW, Morris GM, Richards WG.

J Comput Aided Mol Des. 2011 Aug;25(8):785-90. doi: 10.1007/s10822-011-9463-8. Epub 2011 Aug 6.

PMID:
21822723
16.

SHAFTS: a hybrid approach for 3D molecular similarity calculation. 1. Method and assessment of virtual screening.

Liu X, Jiang H, Li H.

J Chem Inf Model. 2011 Sep 26;51(9):2372-85. doi: 10.1021/ci200060s. Epub 2011 Aug 25.

PMID:
21819157
17.

Distilling the essential features of a protein surface for improving protein-ligand docking, scoring, and virtual screening.

Zavodszky MI, Sanschagrin PC, Korde RS, Kuhn LA.

J Comput Aided Mol Des. 2002 Dec;16(12):883-902.

PMID:
12825621
18.

Integrating ligand-based and protein-centric virtual screening of kinase inhibitors using ensembles of multiple protein kinase genes and conformations.

Dixit A, Verkhivker GM.

J Chem Inf Model. 2012 Oct 22;52(10):2501-15. doi: 10.1021/ci3002638. Epub 2012 Oct 1.

PMID:
22992037
19.

A novel shape-feature based approach to virtual library screening.

Putta S, Lemmen C, Beroza P, Greene J.

J Chem Inf Comput Sci. 2002 Sep-Oct;42(5):1230-40.

PMID:
12377013
20.

Supervised scoring models with docked ligand conformations for structure-based virtual screening.

Teramoto R, Fukunishi H.

J Chem Inf Model. 2007 Sep-Oct;47(5):1858-67. Epub 2007 Aug 9.

PMID:
17685604

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