Repasky MP - Search Results

1

WScore: A Flexible and Accurate Treatment of Explicit Water Molecules in Ligand-Receptor Docking.

Murphy RB, Repasky MP, Greenwood JR, Tubert-Brohman I, Jerome S, Annabhimoju R, Boyles NA, Schmitz CD, Abel R, Farid R, Friesner RA. Murphy RB, et al. Among authors: repasky mp. J Med Chem. 2016 May 12;59(9):4364-84. doi: 10.1021/acs.jmedchem.6b00131. Epub 2016 Apr 22. J Med Chem. 2016. PMID: 27054459

2

Extension of the PDDG/PM3 and PDDG/MNDO semiempirical molecular orbital methods to the halogens.

Tubert-Brohman I, Guimarães CR, Repasky MP, Jorgensen WL. Tubert-Brohman I, et al. Among authors: repasky mp. J Comput Chem. 2004 Jan 15;25(1):138-50. doi: 10.1002/jcc.10356. J Comput Chem. 2004. PMID: 14635001

3

Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy.

Friesner RA, Banks JL, Murphy RB, Halgren TA, Klicic JJ, Mainz DT, Repasky MP, Knoll EH, Shelley M, Perry JK, Shaw DE, Francis P, Shenkin PS. Friesner RA, et al. Among authors: repasky mp. J Med Chem. 2004 Mar 25;47(7):1739-49. doi: 10.1021/jm0306430. J Med Chem. 2004. PMID: 15027865

4

Integrated Modeling Program, Applied Chemical Theory (IMPACT).

Banks JL, Beard HS, Cao Y, Cho AE, Damm W, Farid R, Felts AK, Halgren TA, Mainz DT, Maple JR, Murphy R, Philipp DM, Repasky MP, Zhang LY, Berne BJ, Friesner RA, Gallicchio E, Levy RM. Banks JL, et al. Among authors: repasky mp. J Comput Chem. 2005 Dec;26(16):1752-80. doi: 10.1002/jcc.20292. J Comput Chem. 2005. PMID: 16211539 Free PMC article. Review.

5

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. Friesner RA, et al. Among authors: repasky mp. J Med Chem. 2006 Oct 19;49(21):6177-96. doi: 10.1021/jm051256o. J Med Chem. 2006. PMID: 17034125

6

Improving database enrichment through ensemble docking.

Rao S, Sanschagrin PC, Greenwood JR, Repasky MP, Sherman W, Farid R. Rao S, et al. Among authors: repasky mp. J Comput Aided Mol Des. 2008 Sep;22(9):621-7. doi: 10.1007/s10822-008-9182-y. Epub 2008 Feb 6. J Comput Aided Mol Des. 2008. PMID: 18253700

7

Flexible ligand docking with Glide.

Repasky MP, Shelley M, Friesner RA. Repasky MP, et al. Curr Protoc Bioinformatics. 2007 Jun;Chapter 8:Unit 8.12. doi: 10.1002/0471250953.bi0812s18. Curr Protoc Bioinformatics. 2007. PMID: 18428795

8

Docking performance of the glide program as evaluated on the Astex and DUD datasets: a complete set of glide SP results and selected results for a new scoring function integrating WaterMap and glide.

Repasky MP, Murphy RB, Banks JL, Greenwood JR, Tubert-Brohman I, Bhat S, Friesner RA. Repasky MP, et al. J Comput Aided Mol Des. 2012 Jun;26(6):787-99. doi: 10.1007/s10822-012-9575-9. Epub 2012 May 11. J Comput Aided Mol Des. 2012. PMID: 22576241

9

Improved docking of polypeptides with Glide.

Tubert-Brohman I, Sherman W, Repasky M, Beuming T. Tubert-Brohman I, et al. J Chem Inf Model. 2013 Jul 22;53(7):1689-99. doi: 10.1021/ci400128m. Epub 2013 Jul 10. J Chem Inf Model. 2013. PMID: 23800267

10

Docking and Virtual Screening Strategies for GPCR Drug Discovery.

Beuming T, Lenselink B, Pala D, McRobb F, Repasky M, Sherman W. Beuming T, et al. Methods Mol Biol. 2015;1335:251-76. doi: 10.1007/978-1-4939-2914-6_17. Methods Mol Biol. 2015. PMID: 26260606

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