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Results: 1 to 20 of 126

1.

The role of ligand efficiency metrics in drug discovery.

Hopkins AL, Keserü GM, Leeson PD, Rees DC, Reynolds CH.

Nat Rev Drug Discov. 2014 Feb;13(2):105-21. doi: 10.1038/nrd4163.

PMID:
24481311
[PubMed - indexed for MEDLINE]
2.

Improving drug candidates by design: a focus on physicochemical properties as a means of improving compound disposition and safety.

Meanwell NA.

Chem Res Toxicol. 2011 Sep 19;24(9):1420-56. doi: 10.1021/tx200211v. Epub 2011 Jul 26. Review.

PMID:
21790149
[PubMed - indexed for MEDLINE]
3.

How are fragments optimized? A retrospective analysis of 145 fragment optimizations.

Ferenczy GG, Keserű GM.

J Med Chem. 2013 Mar 28;56(6):2478-86. doi: 10.1021/jm301851v. Epub 2013 Mar 11.

PMID:
23437770
[PubMed - indexed for MEDLINE]
4.

An analysis of the binding efficiencies of drugs and their leads in successful drug discovery programs.

Perola E.

J Med Chem. 2010 Apr 8;53(7):2986-97. doi: 10.1021/jm100118x.

PMID:
20235539
[PubMed - indexed for MEDLINE]
5.

Expanding the medicinally relevant chemical space with compound libraries.

López-Vallejo F, Giulianotti MA, Houghten RA, Medina-Franco JL.

Drug Discov Today. 2012 Jul;17(13-14):718-26. doi: 10.1016/j.drudis.2012.04.001. Epub 2012 Apr 10. Review.

PMID:
22515962
[PubMed - indexed for MEDLINE]
6.

Structure-based druggability assessment--identifying suitable targets for small molecule therapeutics.

Fauman EB, Rai BK, Huang ES.

Curr Opin Chem Biol. 2011 Aug;15(4):463-8. doi: 10.1016/j.cbpa.2011.05.020. Epub 2011 Jun 23. Review.

PMID:
21704549
[PubMed - indexed for MEDLINE]
7.

Drug-likeness and increased hydrophobicity of commercially available compound libraries for drug screening.

Zuegg J, Cooper MA.

Curr Top Med Chem. 2012;12(14):1500-13. Review.

PMID:
22827520
[PubMed - indexed for MEDLINE]
8.

Biophysical screening for the discovery of small-molecule ligands.

Ciulli A.

Methods Mol Biol. 2013;1008:357-88. doi: 10.1007/978-1-62703-398-5_13.

PMID:
23729259
[PubMed - indexed for MEDLINE]
9.

The influence of lead discovery strategies on the properties of drug candidates.

Keserü GM, Makara GM.

Nat Rev Drug Discov. 2009 Mar;8(3):203-12. doi: 10.1038/nrd2796.

PMID:
19247303
[PubMed - indexed for MEDLINE]
10.

Ligand efficiency and fragment-based drug discovery.

Bembenek SD, Tounge BA, Reynolds CH.

Drug Discov Today. 2009 Mar;14(5-6):278-83. doi: 10.1016/j.drudis.2008.11.007. Epub 2008 Dec 30. Review.

PMID:
19073276
[PubMed - indexed for MEDLINE]
11.

Druggable pockets and binding site centric chemical space: a paradigm shift in drug discovery.

Pérot S, Sperandio O, Miteva MA, Camproux AC, Villoutreix BO.

Drug Discov Today. 2010 Aug;15(15-16):656-67. doi: 10.1016/j.drudis.2010.05.015. Epub 2010 Jun 4. Review.

PMID:
20685398
[PubMed - indexed for MEDLINE]
12.

Assessing the lipophilicity of fragments and early hits.

Mortenson PN, Murray CW.

J Comput Aided Mol Des. 2011 Jul;25(7):663-7. doi: 10.1007/s10822-011-9435-z. Epub 2011 May 26.

PMID:
21614595
[PubMed - indexed for MEDLINE]
13.

Hit triage using efficiency indices after screening of compound libraries in drug discovery.

Reitz AB, Smith GR, Tounge BA, Reynolds CH.

Curr Top Med Chem. 2009;9(18):1718-24. Review.

PMID:
19929837
[PubMed - indexed for MEDLINE]
14.

Impact of lipophilic efficiency on compound quality.

Tarcsay A, Nyíri K, Keseru GM.

J Med Chem. 2012 Feb 9;55(3):1252-60. doi: 10.1021/jm201388p. Epub 2012 Jan 24. Erratum in: J Med Chem. 2013 Apr 11;56(7):3120.

PMID:
22229549
[PubMed - indexed for MEDLINE]
15.

Capturing structure-activity relationships from chemogenomic spaces.

Wendt B, Uhrig U, Bös F.

J Chem Inf Model. 2011 Apr 25;51(4):843-51. doi: 10.1021/ci100270x. Epub 2011 Mar 16.

PMID:
21410249
[PubMed - indexed for MEDLINE]
16.

Oral delivery of G protein-coupled receptor modulators: an explanation for the observed class difference.

Beaumont K, Schmid E, Smith DA.

Bioorg Med Chem Lett. 2005 Aug 15;15(16):3658-64. Review.

PMID:
15982884
[PubMed - indexed for MEDLINE]
17.

From drug target to leads--sketching a physicochemical pathway for lead molecule design in silico.

Shaikh SA, Jain T, Sandhu G, Latha N, Jayaram B.

Curr Pharm Des. 2007;13(34):3454-70. Review.

PMID:
18220783
[PubMed - indexed for MEDLINE]
18.

The benefits of constructing leads from fragment hits.

Foloppe N.

Future Med Chem. 2011 Jul;3(9):1111-5. doi: 10.4155/fmc.11.46. Review.

PMID:
21806375
[PubMed - indexed for MEDLINE]
19.

A comparison of physiochemical property profiles of development and marketed oral drugs.

Wenlock MC, Austin RP, Barton P, Davis AM, Leeson PD.

J Med Chem. 2003 Mar 27;46(7):1250-6.

PMID:
12646035
[PubMed - indexed for MEDLINE]
20.

Conserved core substructures in the overlay of protein-ligand complexes.

Finzel BC, Akavaram R, Ragipindi A, Van Voorst JR, Cahn M, Davis ME, Pokross ME, Sheriff S, Baldwin ET.

J Chem Inf Model. 2011 Aug 22;51(8):1931-41. doi: 10.1021/ci100475y. Epub 2011 Jul 22.

PMID:
21736376
[PubMed - indexed for MEDLINE]

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