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Items: 1 to 20 of 139

1.

Natural product-likeness score revisited: an open-source, open-data implementation.

Jayaseelan KV, Moreno P, Truszkowski A, Ertl P, Steinbeck C.

BMC Bioinformatics. 2012 May 20;13:106. doi: 10.1186/1471-2105-13-106.

2.

Natural product-likeness score and its application for prioritization of compound libraries.

Ertl P, Roggo S, Schuffenhauer A.

J Chem Inf Model. 2008 Jan;48(1):68-74. Epub 2007 Nov 23.

PMID:
18034468
3.

Building blocks for automated elucidation of metabolites: natural product-likeness for candidate ranking.

Jayaseelan KV, Steinbeck C.

BMC Bioinformatics. 2014 Jul 5;15:234. doi: 10.1186/1471-2105-15-234.

4.

New developments on the cheminformatics open workflow environment CDK-Taverna.

Truszkowski A, Jayaseelan KV, Neumann S, Willighagen EL, Zielesny A, Steinbeck C.

J Cheminform. 2011 Dec 13;3:54. doi: 10.1186/1758-2946-3-54.

5.

CLEVER: pipeline for designing in silico chemical libraries.

Song CM, Bernardo PH, Chai CL, Tong JC.

J Mol Graph Model. 2009 Jan;27(5):578-83. doi: 10.1016/j.jmgm.2008.09.009. Epub 2008 Sep 26.

PMID:
18986817
6.

Construction of a 3D-shaped, natural product like fragment library by fragmentation and diversification of natural products.

Prescher H, Koch G, Schuhmann T, Ertl P, Bussenault A, Glick M, Dix I, Petersen F, Lizos DE.

Bioorg Med Chem. 2017 Feb 1;25(3):921-925. doi: 10.1016/j.bmc.2016.12.005. Epub 2016 Dec 8.

PMID:
28011199
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
8.

GLARE: A tool for product-oriented design of combinatorial libraries.

Truchon JF.

Methods Mol Biol. 2011;685:337-46. doi: 10.1007/978-1-60761-931-4_17.

PMID:
20981532
9.

Computational identification of bioactive natural products by structure activity relationship.

Zhou X, Li Y, Chen X.

J Mol Graph Model. 2010 Aug 24;29(1):38-45. doi: 10.1016/j.jmgm.2010.04.007. Epub 2010 Apr 28.

PMID:
20488738
10.

Marine natural product libraries for high-throughput screening and rapid drug discovery.

Bugni TS, Richards B, Bhoite L, Cimbora D, Harper MK, Ireland CM.

J Nat Prod. 2008 Jun;71(6):1095-8. doi: 10.1021/np800184g. Epub 2008 May 28.

11.

Charting, navigating, and populating natural product chemical space for drug discovery.

Lachance H, Wetzel S, Kumar K, Waldmann H.

J Med Chem. 2012 Jul 12;55(13):5989-6001. doi: 10.1021/jm300288g. Epub 2012 May 11. Review.

PMID:
22537178
12.

A physicochemical descriptor-based scoring scheme for effective and rapid filtering of kinase-like chemical space.

Singh N, Sun H, Chaudhury S, Abdulhameed MD, Wallqvist A, Tawa G.

J Cheminform. 2012 Feb 8;4(1):4. doi: 10.1186/1758-2946-4-4.

13.

Natural products as lead structures: chemical transformations to create lead-like libraries.

Pascolutti M, Quinn RJ.

Drug Discov Today. 2014 Mar;19(3):215-21. doi: 10.1016/j.drudis.2013.10.013. Epub 2013 Oct 27. Review.

14.

A practical Java tool for small-molecule compound appraisal.

Amani P, Sneyd T, Preston S, Young ND, Mason L, Bailey UM, Baell J, Camp D, Gasser RB, Gorse AD, Taylor P, Hofmann A.

J Cheminform. 2015 Jun 16;7:28. doi: 10.1186/s13321-015-0079-1. eCollection 2015.

15.

In silico design of small molecules.

Bernardo PH, Tong JC.

Methods Mol Biol. 2012;800:25-31. doi: 10.1007/978-1-61779-349-3_3. Review.

PMID:
21964780
16.

Column chromatography-free solution-phase synthesis of a natural piper-amide-like compound library.

Kim S, Lim C, Lee S, Lee S, Cho H, Lee JY, Shim DS, Park HD, Kim S.

ACS Comb Sci. 2013 Apr 8;15(4):208-15. doi: 10.1021/co400003d. Epub 2013 Mar 4.

PMID:
23458110
17.

Principles, implementation, and application of biology-oriented synthesis (BIOS).

Wilk W, Zimmermann TJ, Kaiser M, Waldmann H.

Biol Chem. 2010 May;391(5):491-7. doi: 10.1515/BC.2010.013. Review.

PMID:
20030592
18.

High impact technologies for natural products screening.

Koehn FE.

Prog Drug Res. 2008;65:175, 177-210. Review.

PMID:
18084916
19.

Cheminformatics approaches to analyze diversity in compound screening libraries.

Akella LB, DeCaprio D.

Curr Opin Chem Biol. 2010 Jun;14(3):325-30. doi: 10.1016/j.cbpa.2010.03.017. Epub 2010 Apr 22. Review.

PMID:
20457001
20.

Virtual screening for the discovery of bioactive natural products.

Rollinger JM, Stuppner H, Langer T.

Prog Drug Res. 2008;65:211, 213-49. Review.

PMID:
18084917

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