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Results: 1 to 20 of 109

1.

High-Throughput parallel blind Virtual Screening using BINDSURF.

Sánchez-Linares I, Pérez-Sánchez H, Cecilia JM, García JM.

BMC Bioinformatics. 2012;13 Suppl 14:S13. doi: 10.1186/1471-2105-13-S14-S13. Epub 2012 Sep 7.

PMID:
23095663
[PubMed - indexed for MEDLINE]
Free PMC Article
2.

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
[PubMed - indexed for MEDLINE]
3.

FlexX-Scan: fast, structure-based virtual screening.

Schellhammer I, Rarey M.

Proteins. 2004 Nov 15;57(3):504-17.

PMID:
15382244
[PubMed - indexed for MEDLINE]
4.

AMMOS: Automated Molecular Mechanics Optimization tool for in silico Screening.

Pencheva T, Lagorce D, Pajeva I, Villoutreix BO, Miteva MA.

BMC Bioinformatics. 2008 Oct 16;9:438. doi: 10.1186/1471-2105-9-438.

PMID:
18925937
[PubMed - indexed for MEDLINE]
Free PMC Article
5.

Virtual compound screening in drug discovery.

Stumpfe D, Ripphausen P, Bajorath J.

Future Med Chem. 2012 Apr;4(5):593-602. doi: 10.4155/fmc.12.19.

PMID:
22458679
[PubMed - indexed for MEDLINE]
6.

Novel approach for efficient pharmacophore-based virtual screening: method and applications.

Dror O, Schneidman-Duhovny D, Inbar Y, Nussinov R, Wolfson HJ.

J Chem Inf Model. 2009 Oct;49(10):2333-43. doi: 10.1021/ci900263d.

PMID:
19803502
[PubMed - indexed for MEDLINE]
Free PMC Article
7.

High-throughput virtual screening of proteins using GRID molecular interaction fields.

Sciabola S, Stanton RV, Mills JE, Flocco MM, Baroni M, Cruciani G, Perruccio F, Mason JS.

J Chem Inf Model. 2010 Jan;50(1):155-69. doi: 10.1021/ci9003317.

PMID:
19919042
[PubMed - indexed for MEDLINE]
8.

Chemometric analysis of ligand receptor complementarity: identifying Complementary Ligands Based on Receptor Information (CoLiBRI).

Oloff S, Zhang S, Sukumar N, Breneman C, Tropsha A.

J Chem Inf Model. 2006 Mar-Apr;46(2):844-51.

PMID:
16563016
[PubMed - indexed for MEDLINE]
Free PMC Article
9.

HierVLS hierarchical docking protocol for virtual ligand screening of large-molecule databases.

Floriano WB, Vaidehi N, Zamanakos G, Goddard WA 3rd.

J Med Chem. 2004 Jan 1;47(1):56-71.

PMID:
14695820
[PubMed - indexed for MEDLINE]
10.

NMR-based screening methods for lead discovery.

Vogtherr M, Fiebig K.

EXS. 2003;(93):183-202. Review.

PMID:
12613177
[PubMed - indexed for MEDLINE]
11.

Cheminformatics meets molecular mechanics: a combined application of knowledge-based pose scoring and physical force field-based hit scoring functions improves the accuracy of structure-based virtual screening.

Hsieh JH, Yin S, Wang XS, Liu S, Dokholyan NV, Tropsha A.

J Chem Inf Model. 2012 Jan 23;52(1):16-28. doi: 10.1021/ci2002507. Epub 2011 Dec 14.

PMID:
22017385
[PubMed - indexed for MEDLINE]
Free PMC Article
12.

Analysis and optimization of structure-based virtual screening protocols (1): exploration of ligand conformational sampling techniques.

Good AC, Cheney DL.

J Mol Graph Model. 2003 Sep;22(1):23-30.

PMID:
12798388
[PubMed - indexed for MEDLINE]
13.

Ligand discovery and virtual screening using the program LIDAEUS.

Taylor P, Blackburn E, Sheng YG, Harding S, Hsin KY, Kan D, Shave S, Walkinshaw MD.

Br J Pharmacol. 2008 Mar;153 Suppl 1:S55-67. Epub 2007 Nov 26. Review.

PMID:
18037921
[PubMed - indexed for MEDLINE]
Free PMC Article
14.

Estimating protein-ligand binding affinity using high-throughput screening by NMR.

Shortridge MD, Hage DS, Harbison GS, Powers R.

J Comb Chem. 2008 Nov-Dec;10(6):948-58. doi: 10.1021/cc800122m. Epub 2008 Oct 3.

PMID:
18831571
[PubMed - indexed for MEDLINE]
Free PMC Article
15.

Alignment-free ultra-high-throughput comparison of druggable protein-ligand binding sites.

Weill N, Rognan D.

J Chem Inf Model. 2010 Jan;50(1):123-35. doi: 10.1021/ci900349y.

PMID:
20058856
[PubMed - indexed for MEDLINE]
16.

Ranking targets in structure-based virtual screening of three-dimensional protein libraries: methods and problems.

Kellenberger E, Foata N, Rognan D.

J Chem Inf Model. 2008 May;48(5):1014-25. doi: 10.1021/ci800023x. Epub 2008 Apr 16.

PMID:
18412328
[PubMed - indexed for MEDLINE]
17.

Methods for the prediction of protein-ligand binding sites for structure-based drug design and virtual ligand screening.

Laurie AT, Jackson RM.

Curr Protein Pept Sci. 2006 Oct;7(5):395-406. Review.

PMID:
17073692
[PubMed - indexed for MEDLINE]
18.

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
[PubMed - indexed for MEDLINE]
19.

Virtual ligand screening against comparative protein structure models.

Fan H, Irwin JJ, Sali A.

Methods Mol Biol. 2012;819:105-26. doi: 10.1007/978-1-61779-465-0_8.

PMID:
22183533
[PubMed - indexed for MEDLINE]
Free PMC Article
20.

FieldScreen: virtual screening using molecular fields. Application to the DUD data set.

Cheeseright TJ, Mackey MD, Melville JL, Vinter JG.

J Chem Inf Model. 2008 Nov;48(11):2108-17. doi: 10.1021/ci800110p.

PMID:
18991371
[PubMed - indexed for MEDLINE]

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