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Items: 1 to 20 of 99

1.

Prediction of protein-ligand interactions. Docking and scoring: successes and gaps.

Leach AR, Shoichet BK, Peishoff CE.

J Med Chem. 2006 Oct 5;49(20):5851-5. Review. No abstract available.

PMID:
17004700
2.

A critical assessment of docking programs and scoring functions.

Warren GL, Andrews CW, Capelli AM, Clarke B, LaLonde J, Lambert MH, Lindvall M, Nevins N, Semus SF, Senger S, Tedesco G, Wall ID, Woolven JM, Peishoff CE, Head MS.

J Med Chem. 2006 Oct 5;49(20):5912-31.

PMID:
17004707
3.

Novel procedure for modeling ligand/receptor induced fit effects.

Sherman W, Day T, Jacobson MP, Friesner RA, Farid R.

J Med Chem. 2006 Jan 26;49(2):534-53.

PMID:
16420040
4.

Importance of molecular computer modeling in anticancer drug development.

Geromichalos GD.

J BUON. 2007 Sep;12 Suppl 1:S101-18. Review.

PMID:
17935268
5.

Molecular modeling of hydration in drug design.

Mancera RL.

Curr Opin Drug Discov Devel. 2007 May;10(3):275-80. Review.

PMID:
17554853
6.

Extra precision glide: docking and scoring incorporating a model of hydrophobic enclosure for protein-ligand complexes.

Friesner RA, Murphy RB, Repasky MP, Frye LL, Greenwood JR, Halgren TA, Sanschagrin PC, Mainz DT.

J Med Chem. 2006 Oct 19;49(21):6177-96.

PMID:
17034125
7.

Consensus scoring for protein-ligand interactions.

Feher M.

Drug Discov Today. 2006 May;11(9-10):421-8. Review.

PMID:
16635804
8.

Maximum common binding modes (MCBM): consensus docking scoring using multiple ligand information and interaction fingerprints.

Renner S, Derksen S, Radestock S, Mörchen F.

J Chem Inf Model. 2008 Feb;48(2):319-32. doi: 10.1021/ci7003626. Epub 2008 Jan 23.

PMID:
18211051
9.

Combining docking, scoring and molecular field analyses to probe influenza neuraminidase-ligand interactions.

Abu Hammad AM, Afifi FU, Taha MO.

J Mol Graph Model. 2007 Sep;26(2):443-56. Epub 2007 Feb 11.

PMID:
17360207
10.

Molecular docking.

Morris GM, Lim-Wilby M.

Methods Mol Biol. 2008;443:365-82. doi: 10.1007/978-1-59745-177-2_19.

PMID:
18446297
11.

Combination of a modified scoring function with two-dimensional descriptors for calculation of binding affinities of bulky, flexible ligands to proteins.

Hetényi C, Paragi G, Maran U, Timár Z, Karelson M, Penke B.

J Am Chem Soc. 2006 Feb 1;128(4):1233-9.

PMID:
16433540
12.

The use of protein-ligand interaction fingerprints in docking.

Brewerton SC.

Curr Opin Drug Discov Devel. 2008 May;11(3):356-64. Review.

PMID:
18428089
13.

Glide: a new approach for rapid, accurate docking and scoring. 2. Enrichment factors in database screening.

Halgren TA, Murphy RB, Friesner RA, Beard HS, Frye LL, Pollard WT, Banks JL.

J Med Chem. 2004 Mar 25;47(7):1750-9.

PMID:
15027866
14.

MolDock: a new technique for high-accuracy molecular docking.

Thomsen R, Christensen MH.

J Med Chem. 2006 Jun 1;49(11):3315-21.

PMID:
16722650
15.

Diverse, high-quality test set for the validation of protein-ligand docking performance.

Hartshorn MJ, Verdonk ML, Chessari G, Brewerton SC, Mooij WT, Mortenson PN, Murray CW.

J Med Chem. 2007 Feb 22;50(4):726-41.

PMID:
17300160
16.
17.

Structure-based drug design: docking and scoring.

Kroemer RT.

Curr Protein Pept Sci. 2007 Aug;8(4):312-28. Review.

PMID:
17696866
18.

Variation of protein binding cavity volume and ligand volume in protein-ligand complexes.

Saranya N, Selvaraj S.

Bioorg Med Chem Lett. 2009 Oct 1;19(19):5769-72. doi: 10.1016/j.bmcl.2009.07.140. Epub 2009 Aug 3.

PMID:
19706358
19.

Predicting molecular interactions in silico: II. Protein-protein and protein-drug docking.

Schneidman-Duhovny D, Nussinov R, Wolfson HJ.

Curr Med Chem. 2004 Jan;11(1):91-107. Review.

PMID:
14754428
20.

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