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Results: 1 to 20 of 104

1.

Structure-based design technology contour and its application to the design of renin inhibitors.

Ishchenko A, Liu Z, Lindblom P, Wu G, Jim KC, Gregg RD, Claremon DA, Singh SB.

J Chem Inf Model. 2012 Aug 27;52(8):2089-97. doi: 10.1021/ci200605k. Epub 2012 Jul 25.

PMID:
22805048
[PubMed - indexed for MEDLINE]
2.

Structure-based drug design: the discovery of novel nonpeptide orally active inhibitors of human renin.

Rahuel J, Rasetti V, Maibaum J, Rüeger H, Göschke R, Cohen NC, Stutz S, Cumin F, Fuhrer W, Wood JM, Grütter MG.

Chem Biol. 2000 Jul;7(7):493-504.

PMID:
10903938
[PubMed - indexed for MEDLINE]
Free Article
3.

Aspartic proteases in drug discovery.

Eder J, Hommel U, Cumin F, Martoglio B, Gerhartz B.

Curr Pharm Des. 2007;13(3):271-85. Review.

PMID:
17313361
[PubMed - indexed for MEDLINE]
4.

Structure-guided fragment-based in silico drug design of dengue protease inhibitors.

Knehans T, Schüller A, Doan DN, Nacro K, Hill J, Güntert P, Madhusudhan MS, Weil T, Vasudevan SG.

J Comput Aided Mol Des. 2011 Mar;25(3):263-74. doi: 10.1007/s10822-011-9418-0. Epub 2011 Feb 23.

PMID:
21344277
[PubMed - indexed for MEDLINE]
5.

A novel class of oral direct renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore.

Ostermann N, Ruedisser S, Ehrhardt C, Breitenstein W, Marzinzik A, Jacoby E, Vangrevelinghe E, Ottl J, Klumpp M, Hartwieg JC, Cumin F, Hassiepen U, Trappe J, Sedrani R, Geisse S, Gerhartz B, Richert P, Francotte E, Wagner T, Krömer M, Kosaka T, Webb RL, Rigel DF, Maibaum J, Baeschlin DK.

J Med Chem. 2013 Mar 28;56(6):2196-206. doi: 10.1021/jm301706j. Epub 2013 Mar 15.

PMID:
23360239
[PubMed - indexed for MEDLINE]
6.

De novo drug design using multiobjective evolutionary graphs.

Nicolaou CA, Apostolakis J, Pattichis CS.

J Chem Inf Model. 2009 Feb;49(2):295-307. doi: 10.1021/ci800308h.

PMID:
19434831
[PubMed - indexed for MEDLINE]
7.

A genetic algorithm for structure-based de novo design.

Pegg SC, Haresco JJ, Kuntz ID.

J Comput Aided Mol Des. 2001 Oct;15(10):911-33.

PMID:
11918076
[PubMed - indexed for MEDLINE]
8.

The discovery of novel potent trans-3,4-disubstituted pyrrolidine inhibitors of the human aspartic protease renin from in silico three-dimensional (3D) pharmacophore searches.

Lorthiois E, Breitenstein W, Cumin F, Ehrhardt C, Francotte E, Jacoby E, Ostermann N, Sellner H, Kosaka T, Webb RL, Rigel DF, Hassiepen U, Richert P, Wagner T, Maibaum J.

J Med Chem. 2013 Mar 28;56(6):2207-17. doi: 10.1021/jm3017078. Epub 2013 Mar 15.

PMID:
23425156
[PubMed - indexed for MEDLINE]
9.

Impact of recombinant DNA technology and protein engineering on structure-based drug design: case studies of HIV-1 and HCMV proteases.

Kan CC.

Curr Top Med Chem. 2002 Mar;2(3):247-69. Review.

PMID:
11944819
[PubMed - indexed for MEDLINE]
10.

CONFIRM: connecting fragments found in receptor molecules.

Thompson DC, Denny RA, Nilakantan R, Humblet C, Joseph-McCarthy D, Feyfant E.

J Comput Aided Mol Des. 2008 Oct;22(10):761-72. doi: 10.1007/s10822-008-9221-8. Epub 2008 Jul 9.

PMID:
18612831
[PubMed - indexed for MEDLINE]
11.

A method for induced-fit docking, scoring, and ranking of flexible ligands. Application to peptidic and pseudopeptidic beta-secretase (BACE 1) inhibitors.

Moitessier N, Therrien E, Hanessian S.

J Med Chem. 2006 Oct 5;49(20):5885-94.

PMID:
17004704
[PubMed - indexed for MEDLINE]
12.

Reaction-driven de novo design, synthesis and testing of potential type II kinase inhibitors.

Schneider G, Geppert T, Hartenfeller M, Reisen F, Klenner A, Reutlinger M, Hähnke V, Hiss JA, Zettl H, Keppner S, Spänkuch B, Schneider P.

Future Med Chem. 2011 Mar;3(4):415-24. doi: 10.4155/fmc.11.8.

PMID:
21452978
[PubMed - indexed for MEDLINE]
13.

GroupBuild: a fragment-based method for de novo drug design.

Rotstein SH, Murcko MA.

J Med Chem. 1993 Jun 11;36(12):1700-10.

PMID:
8510098
[PubMed - indexed for MEDLINE]
14.

Receptor flexibility in de novo ligand design and docking.

Alberts IL, Todorov NP, Dean PM.

J Med Chem. 2005 Oct 20;48(21):6585-96.

PMID:
16220975
[PubMed - indexed for MEDLINE]
15.

Towards structure-based protein drug design.

Zhang C, Lai L.

Biochem Soc Trans. 2011 Oct;39(5):1382-6, suppl 1 p following 1386. doi: 10.1042/BST0391382.

PMID:
21936819
[PubMed - indexed for MEDLINE]
16.

PRO_SELECT: combining structure-based drug design and combinatorial chemistry for rapid lead discovery. 1. Technology.

Murray CW, Clark DE, Auton TR, Firth MA, Li J, Sykes RA, Waszkowycz B, Westhead DR, Young SC.

J Comput Aided Mol Des. 1997 Mar;11(2):193-207.

PMID:
9089436
[PubMed - indexed for MEDLINE]
17.

Importance of molecular computer modeling in anticancer drug development.

Geromichalos GD.

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

PMID:
17935268
[PubMed - indexed for MEDLINE]
18.

Structure-based combinatorial library design: methodologies and applications.

Beavers MP, Chen X.

J Mol Graph Model. 2002 Jun;20(6):463-8.

PMID:
12071280
[PubMed - indexed for MEDLINE]
19.

Application of 3D QSAR CoMFA/CoMSIA and in silico docking studies on novel renin inhibitors against cardiovascular diseases.

Politi A, Durdagi S, Moutevelis-Minakakis P, Kokotos G, Papadopoulos MG, Mavromoustakos T.

Eur J Med Chem. 2009 Sep;44(9):3703-11. doi: 10.1016/j.ejmech.2009.03.040. Epub 2009 Apr 8.

PMID:
19410337
[PubMed - indexed for MEDLINE]
20.

Computational approach to de novo discovery of fragment binding for novel protein states.

Konteatis ZD, Klon AE, Zou J, Meshkat S.

Methods Enzymol. 2011;493:357-80. doi: 10.1016/B978-0-12-381274-2.00014-5.

PMID:
21371598
[PubMed - indexed for MEDLINE]

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