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Items: 1 to 20 of 58

1.
2.

SHELXL: high-resolution refinement.

Sheldrick GM, Schneider TR.

Methods Enzymol. 1997;277:319-43. No abstract available.

3.

Electron-density map interpretation.

Jones TA, Kjeldgaard M.

Methods Enzymol. 1997;277:173-208. No abstract available.

PMID:
18488310
4.

Here be dragons: docking and screening in an uncharted region of chemical space.

Brenk R, Irwin JJ, Shoichet BK.

J Biomol Screen. 2005 Oct;10(7):667-74. Epub 2005 Sep 16.

5.

Hierarchical docking of databases of multiple ligand conformations.

Lorber DM, Shoichet BK.

Curr Top Med Chem. 2005;5(8):739-49. Review.

6.

Discovery of cell-permeable non-peptide inhibitors of beta-secretase by high-throughput docking and continuum electrostatics calculations.

Huang D, L├╝thi U, Kolb P, Edler K, Cecchini M, Audetat S, Barberis A, Caflisch A.

J Med Chem. 2005 Aug 11;48(16):5108-11.

PMID:
16078830
7.

Inhibitors of Trypanosoma cruzi trypanothione reductase revealed by virtual screening and parallel synthesis.

Meiering S, Inhoff O, Mies J, Vincek A, Garcia G, Kramer B, Dormeyer M, Krauth-Siegel RL.

J Med Chem. 2005 Jul 28;48(15):4793-802.

PMID:
16033259
8.

Fragment-based lead discovery: leads by design.

Carr RA, Congreve M, Murray CW, Rees DC.

Drug Discov Today. 2005 Jul 15;10(14):987-92. Review.

PMID:
16023057
9.

Decoys for docking.

Graves AP, Brenk R, Shoichet BK.

J Med Chem. 2005 Jun 2;48(11):3714-28.

10.
11.
12.

Relative contributions of desolvation, inter- and intramolecular interactions to binding affinity in protein kinase systems.

Sims PA, Wong CF, Vuga D, McCammon JA, Sefton BM.

J Comput Chem. 2005 May;26(7):668-81.

PMID:
15754303
13.

Comparison of automated docking programs as virtual screening tools.

Cummings MD, DesJarlais RL, Gibbs AC, Mohan V, Jaeger EP.

J Med Chem. 2005 Feb 24;48(4):962-76.

PMID:
15715466
15.

Virtual screening of chemical libraries.

Shoichet BK.

Nature. 2004 Dec 16;432(7019):862-5. Review.

16.

Structure-based discovery of human L-xylulose reductase inhibitors from database screening and molecular docking.

Carbone V, Ishikura S, Hara A, El-Kabbani O.

Bioorg Med Chem. 2005 Jan 17;13(2):301-12.

PMID:
15598553
17.

An extensive test of 14 scoring functions using the PDBbind refined set of 800 protein-ligand complexes.

Wang R, Lu Y, Fang X, Wang S.

J Chem Inf Comput Sci. 2004 Nov-Dec;44(6):2114-25.

PMID:
15554682
18.

Docking and scoring in virtual screening for drug discovery: methods and applications.

Kitchen DB, Decornez H, Furr JR, Bajorath J.

Nat Rev Drug Discov. 2004 Nov;3(11):935-49. Review.

PMID:
15520816
19.
20.

Soft docking and multiple receptor conformations in virtual screening.

Ferrari AM, Wei BQ, Costantino L, Shoichet BK.

J Med Chem. 2004 Oct 7;47(21):5076-84.

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