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Results: 1 to 20 of 32

1.

Scaling Predictive Modeling in Drug Development with Cloud Computing.

Moghadam BT, Alvarsson J, Holm M, Eklund M, Carlsson L, Spjuth O.

J Chem Inf Model. 2015 Jan 8. [Epub ahead of print]

PMID:
25493610
[PubMed - as supplied by publisher]
2.

Benchmarking study of parameter variation when using signature fingerprints together with support vector machines.

Alvarsson J, Eklund M, Andersson C, Carlsson L, Spjuth O, Wikberg JE.

J Chem Inf Model. 2014 Nov 24;54(11):3211-7. doi: 10.1021/ci500344v. Epub 2014 Oct 28.

PMID:
25318024
[PubMed - in process]
3.

Ligand-based target prediction with signature fingerprints.

Alvarsson J, Eklund M, Engkvist O, Spjuth O, Carlsson L, Wikberg JE, Noeske T.

J Chem Inf Model. 2014 Oct 27;54(10):2647-53. doi: 10.1021/ci500361u. Epub 2014 Oct 3.

PMID:
25230336
[PubMed - in process]
4.

Cancer biology, toxicology and alternative methods development go hand-in-hand.

Kohonen P, Ceder R, Smit I, Hongisto V, Myatt G, Hardy B, Spjuth O, Grafström R.

Basic Clin Pharmacol Toxicol. 2014 Jul;115(1):50-8. doi: 10.1111/bcpt.12257. Epub 2014 May 23.

PMID:
24779563
[PubMed - in process]
5.

Automated QuantMap for rapid quantitative molecular network topology analysis.

Schaal W, Hammerling U, Gustafsson MG, Spjuth O.

Bioinformatics. 2013 Sep 15;29(18):2369-70. doi: 10.1093/bioinformatics/btt390. Epub 2013 Jul 4.

PMID:
23828784
[PubMed - indexed for MEDLINE]
Free PMC Article
6.

Lessons learned from implementing a national infrastructure in Sweden for storage and analysis of next-generation sequencing data.

Lampa S, Dahlö M, Olason PI, Hagberg J, Spjuth O.

Gigascience. 2013 Jun 25;2(1):9. doi: 10.1186/2047-217X-2-9.

PMID:
23800020
[PubMed]
Free PMC Article
7.

A unified proteochemometric model for prediction of inhibition of cytochrome p450 isoforms.

Lapins M, Worachartcheewan A, Spjuth O, Georgiev V, Prachayasittikul V, Nantasenamat C, Wikberg JE.

PLoS One. 2013 Jun 17;8(6):e66566. doi: 10.1371/journal.pone.0066566. Print 2013.

PMID:
23799117
[PubMed - indexed for MEDLINE]
Free PMC Article
8.

WhichCyp: prediction of cytochromes P450 inhibition.

Rostkowski M, Spjuth O, Rydberg P.

Bioinformatics. 2013 Aug 15;29(16):2051-2. doi: 10.1093/bioinformatics/btt325. Epub 2013 Jun 5.

PMID:
23740742
[PubMed - indexed for MEDLINE]
Free Article
9.

The ChEMBL database as linked open data.

Willighagen EL, Waagmeester A, Spjuth O, Ansell P, Williams AJ, Tkachenko V, Hastings J, Chen B, Wild DJ.

J Cheminform. 2013 May 8;5(1):23. doi: 10.1186/1758-2946-5-23.

10.

Applications of the InChI in cheminformatics with the CDK and Bioclipse.

Spjuth O, Berg A, Adams S, Willighagen EL.

J Cheminform. 2013 Mar 13;5(1):14. doi: 10.1186/1758-2946-5-14.

PMID:
23497723
[PubMed]
Free PMC Article
11.

Bioclipse-R: integrating management and visualization of life science data with statistical analysis.

Spjuth O, Georgiev V, Carlsson L, Alvarsson J, Berg A, Willighagen E, Wikberg JE, Eklund M.

Bioinformatics. 2013 Jan 15;29(2):286-9. doi: 10.1093/bioinformatics/bts681. Epub 2012 Nov 23.

PMID:
23178637
[PubMed - indexed for MEDLINE]
Free PMC Article
12.

Open source drug discovery with bioclipse.

Spjuth O, Carlsson L, Alvarsson J, Georgiev V, Willighagen E, Eklund M.

Curr Top Med Chem. 2012;12(18):1980-6.

PMID:
23110533
[PubMed - indexed for MEDLINE]
13.

On mechanisms of reactive metabolite formation from drugs.

Claesson A, Spjuth O.

Mini Rev Med Chem. 2013 Apr 1;13(5):720-9. Review.

PMID:
23035789
[PubMed - indexed for MEDLINE]
14.

Accessing, using, and creating chemical property databases for computational toxicology modeling.

Williams AJ, Ekins S, Spjuth O, Willighagen EL.

Methods Mol Biol. 2012;929:221-41.

PMID:
23007432
[PubMed - indexed for MEDLINE]
15.

Toxicology ontology perspectives.

Hardy B, Apic G, Carthew P, Clark D, Cook D, Dix I, Escher S, Hastings J, Heard DJ, Jeliazkova N, Judson P, Matis-Mitchell S, Mitic D, Myatt G, Shah I, Spjuth O, Tcheremenskaia O, Toldo L, Watson D, White A, Yang C.

ALTEX. 2012;29(2):139-56. Review.

PMID:
22562487
[PubMed - indexed for MEDLINE]
Free Article
16.

Food for thought ... A toxicology ontology roadmap.

Hardy B, Apic G, Carthew P, Clark D, Cook D, Dix I, Escher S, Hastings J, Heard DJ, Jeliazkova N, Judson P, Matis-Mitchell S, Mitic D, Myatt G, Shah I, Spjuth O, Tcheremenskaia O, Toldo L, Watson D, White A, Yang C.

ALTEX. 2012;29(2):129-37.

PMID:
22562486
[PubMed - indexed for MEDLINE]
Free Article
17.

Computational toxicology using the OpenTox application programming interface and Bioclipse.

Willighagen EL, Jeliazkova N, Hardy B, Grafström RC, Spjuth O.

BMC Res Notes. 2011 Nov 10;4:487. doi: 10.1186/1756-0500-4-487.

PMID:
22075173
[PubMed]
Free PMC Article
18.

Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on.

O'Boyle NM, Guha R, Willighagen EL, Adams SE, Alvarsson J, Bradley JC, Filippov IV, Hanson RM, Hanwell MD, Hutchison GR, James CA, Jeliazkova N, Lang AS, Langner KM, Lonie DC, Lowe DM, Pansanel J, Pavlov D, Spjuth O, Steinbeck C, Tenderholt AL, Theisen KJ, Murray-Rust P.

J Cheminform. 2011 Oct 14;3(1):37. doi: 10.1186/1758-2946-3-37.

PMID:
21999342
[PubMed]
Free PMC Article
19.

Integrated decision support for assessing chemical liabilities.

Spjuth O, Eklund M, Ahlberg Helgee E, Boyer S, Carlsson L.

J Chem Inf Model. 2011 Aug 22;51(8):1840-7. doi: 10.1021/ci200242c. Epub 2011 Aug 5.

PMID:
21774475
[PubMed - indexed for MEDLINE]
20.

Brunn: an open source laboratory information system for microplates with a graphical plate layout design process.

Alvarsson J, Andersson C, Spjuth O, Larsson R, Wikberg JE.

BMC Bioinformatics. 2011 May 20;12:179. doi: 10.1186/1471-2105-12-179.

PMID:
21599898
[PubMed - indexed for MEDLINE]
Free PMC Article
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