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Results: 14

1.

Challenges and advances in computational docking: 2009 in review.

Yuriev E, Agostino M, Ramsland PA.

J Mol Recognit. 2011 Mar-Apr;24(2):149-64. doi: 10.1002/jmr.1077. Epub 2010 Oct 23. Review.

PMID:
21360606
[PubMed - indexed for MEDLINE]
2.

Development of anti-viral agents using molecular modeling and virtual screening techniques.

Kirchmair J, Distinto S, Liedl KR, Markt P, Rollinger JM, Schuster D, Spitzer GM, Wolber G.

Infect Disord Drug Targets. 2011 Feb;11(1):64-93. Review.

PMID:
21303343
[PubMed - indexed for MEDLINE]
3.

PubChem3D: Conformer generation.

Bolton EE, Kim S, Bryant SH.

J Cheminform. 2011 Jan 27;3(1):4. doi: 10.1186/1758-2946-3-4.

PMID:
21272340
[PubMed]
Free PMC Article
4.

Comprehensive comparison of ligand-based virtual screening tools against the DUD data set reveals limitations of current 3D methods.

Venkatraman V, PĂ©rez-Nueno VI, Mavridis L, Ritchie DW.

J Chem Inf Model. 2010 Dec 27;50(12):2079-93. doi: 10.1021/ci100263p. Epub 2010 Nov 23.

PMID:
21090728
[PubMed - indexed for MEDLINE]
5.

Virtual screening: an endless staircase?

Schneider G.

Nat Rev Drug Discov. 2010 Apr;9(4):273-6. doi: 10.1038/nrd3139. Review.

PMID:
20357802
[PubMed - indexed for MEDLINE]
6.

Molecular shape and medicinal chemistry: a perspective.

Nicholls A, McGaughey GB, Sheridan RP, Good AC, Warren G, Mathieu M, Muchmore SW, Brown SP, Grant JA, Haigh JA, Nevins N, Jain AN, Kelley B.

J Med Chem. 2010 May 27;53(10):3862-86. doi: 10.1021/jm900818s.

PMID:
20158188
[PubMed - indexed for MEDLINE]
Free PMC Article
7.

An overview of the PubChem BioAssay resource.

Wang Y, Bolton E, Dracheva S, Karapetyan K, Shoemaker BA, Suzek TO, Wang J, Xiao J, Zhang J, Bryant SH.

Nucleic Acids Res. 2010 Jan;38(Database issue):D255-66. doi: 10.1093/nar/gkp965. Epub 2009 Nov 19.

PMID:
19933261
[PubMed - indexed for MEDLINE]
Free PMC Article
8.

Database resources of the National Center for Biotechnology Information.

Sayers EW, Barrett T, Benson DA, Bolton E, Bryant SH, Canese K, Chetvernin V, Church DM, Dicuccio M, Federhen S, Feolo M, Geer LY, Helmberg W, Kapustin Y, Landsman D, Lipman DJ, Lu Z, Madden TL, Madej T, Maglott DR, Marchler-Bauer A, Miller V, Mizrachi I, Ostell J, Panchenko A, Pruitt KD, Schuler GD, Sequeira E, Sherry ST, Shumway M, Sirotkin K, Slotta D, Souvorov A, Starchenko G, Tatusova TA, Wagner L, Wang Y, John Wilbur W, Yaschenko E, Ye J.

Nucleic Acids Res. 2010 Jan;38(Database issue):D5-16. doi: 10.1093/nar/gkp967. Epub 2009 Nov 12.

PMID:
19910364
[PubMed - indexed for MEDLINE]
Free PMC Article
9.

PubChem: a public information system for analyzing bioactivities of small molecules.

Wang Y, Xiao J, Suzek TO, Zhang J, Wang J, Bryant SH.

Nucleic Acids Res. 2009 Jul;37(Web Server issue):W623-33. doi: 10.1093/nar/gkp456. Epub 2009 Jun 4.

PMID:
19498078
[PubMed - indexed for MEDLINE]
Free PMC Article
10.

Multiple protein structures and multiple ligands: effects on the apparent goodness of virtual screening results.

Sheridan RP, McGaughey GB, Cornell WD.

J Comput Aided Mol Des. 2008 Mar-Apr;22(3-4):257-65. doi: 10.1007/s10822-008-9168-9. Epub 2008 Feb 14.

PMID:
18273559
[PubMed - indexed for MEDLINE]
11.

Fast 3D shape screening of large chemical databases through alignment-recycling.

Fontaine F, Bolton E, Borodina Y, Bryant SH.

Chem Cent J. 2007 Jun 6;1:12.

PMID:
17880744
[PubMed]
Free PMC Article
12.

Comparison of topological, shape, and docking methods in virtual screening.

McGaughey GB, Sheridan RP, Bayly CI, Culberson JC, Kreatsoulas C, Lindsley S, Maiorov V, Truchon JF, Cornell WD.

J Chem Inf Model. 2007 Jul-Aug;47(4):1504-19. Epub 2007 Jun 26.

PMID:
17591764
[PubMed - indexed for MEDLINE]
13.

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
[PubMed - indexed for MEDLINE]
14.

Small molecule shape-fingerprints.

Haigh JA, Pickup BT, Grant JA, Nicholls A.

J Chem Inf Model. 2005 May-Jun;45(3):673-84.

PMID:
15921457
[PubMed]

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