Format
Sort by
Items per page

Send to

Choose Destination

Search results

Items: 1 to 20 of 55

1.

Conformal Regression for Quantitative Structure-Activity Relationship Modeling-Quantifying Prediction Uncertainty.

Svensson F, Aniceto N, Norinder U, Cortes-Ciriano I, Spjuth O, Carlsson L, Bender A.

J Chem Inf Model. 2018 May 29;58(5):1132-1140. doi: 10.1021/acs.jcim.8b00054. Epub 2018 May 10.

PMID:
29701973
2.

Tracking the NGS revolution: managing life science research on shared high-performance computing clusters.

Dahlö M, Scofield DG, Schaal W, Spjuth O.

Gigascience. 2018 May 1;7(5). doi: 10.1093/gigascience/giy028.

3.

A confidence predictor for logD using conformal regression and a support-vector machine.

Lapins M, Arvidsson S, Lampa S, Berg A, Schaal W, Alvarsson J, Spjuth O.

J Cheminform. 2018 Apr 3;10(1):17. doi: 10.1186/s13321-018-0271-1.

4.

Efficient iterative virtual screening with Apache Spark and conformal prediction.

Ahmed L, Georgiev V, Capuccini M, Toor S, Schaal W, Laure E, Spjuth O.

J Cheminform. 2018 Mar 1;10(1):8. doi: 10.1186/s13321-018-0265-z.

5.

The future of metabolomics in ELIXIR.

van Rijswijk M, Beirnaert C, Caron C, Cascante M, Dominguez V, Dunn WB, Ebbels TMD, Giacomoni F, Gonzalez-Beltran A, Hankemeier T, Haug K, Izquierdo-Garcia JL, Jimenez RC, Jourdan F, Kale N, Klapa MI, Kohlbacher O, Koort K, Kultima K, Le Corguillé G, Moreno P, Moschonas NK, Neumann S, O'Donovan C, Reczko M, Rocca-Serra P, Rosato A, Salek RM, Sansone SA, Satagopam V, Schober D, Shimmo R, Spicer RA, Spjuth O, Thévenot EA, Viant MR, Weber RJM, Willighagen EL, Zanetti G, Steinbeck C.

Version 2. F1000Res. 2017 Sep 6 [revised 2017 Jan 1];6. pii: ELIXIR-1649. doi: 10.12688/f1000research.12342.2. eCollection 2017.

6.

Erratum to: The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching.

Willighagen EL, Mayfield JW, Alvarsson J, Berg A, Carlsson L, Jeliazkova N, Kuhn S, Pluskal T, Rojas-Chertó M, Spjuth O, Torrance G, Evelo CT, Guha R, Steinbeck C.

J Cheminform. 2017 Sep 20;9(1):53. doi: 10.1186/s13321-017-0231-1. No abstract available.

7.

The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching.

Willighagen EL, Mayfield JW, Alvarsson J, Berg A, Carlsson L, Jeliazkova N, Kuhn S, Pluskal T, Rojas-Chertó M, Spjuth O, Torrance G, Evelo CT, Guha R, Steinbeck C.

J Cheminform. 2017 Jun 6;9(1):33. doi: 10.1186/s13321-017-0220-4. Erratum in: J Cheminform. 2017 Sep 20;9(1):53.

8.

RDFIO: extending Semantic MediaWiki for interoperable biomedical data management.

Lampa S, Willighagen E, Kohonen P, King A, Vrandečić D, Grafström R, Spjuth O.

J Biomed Semantics. 2017 Sep 4;8(1):35. doi: 10.1186/s13326-017-0136-y.

9.

Mass spectrometry based metabolomics for in vitro systems pharmacology: pitfalls, challenges, and computational solutions.

Herman S, Emami Khoonsari P, Aftab O, Krishnan S, Strömbom E, Larsson R, Hammerling U, Spjuth O, Kultima K, Gustafsson M.

Metabolomics. 2017;13(7):79. doi: 10.1007/s11306-017-1213-z. Epub 2017 May 19.

10.

E-Science technologies in a workflow for personalized medicine using cancer screening as a case study.

Spjuth O, Karlsson A, Clements M, Humphreys K, Ivansson E, Dowling J, Eklund M, Jauhiainen A, Czene K, Grönberg H, Sparén P, Wiklund F, Cheddad A, Pálsdóttir Þ, Rantalainen M, Abrahamsson L, Laure E, Litton JE, Palmgren J.

J Am Med Inform Assoc. 2017 Sep 1;24(5):950-957. doi: 10.1093/jamia/ocx038.

PMID:
28444384
11.

Towards Predicting the Cytochrome P450 Modulation: From QSAR to Proteochemometric Modeling.

Shoombuatong W, Prathipati P, Prachayasittikul V, Schaduangrat N, Malik AA, Pratiwi R, Wanwimolruk S, Wikberg JES, Gleeson MP, Spjuth O, Nantasenamat C.

Curr Drug Metab. 2017 Jul 21;18(6):540-555. doi: 10.2174/1389200218666170320121932.

PMID:
28322159
12.

Large-scale virtual screening on public cloud resources with Apache Spark.

Capuccini M, Ahmed L, Schaal W, Laure E, Spjuth O.

J Cheminform. 2017 Mar 6;9:15. doi: 10.1186/s13321-017-0204-4. eCollection 2017.

13.

Towards agile large-scale predictive modelling in drug discovery with flow-based programming design principles.

Lampa S, Alvarsson J, Spjuth O.

J Cheminform. 2016 Nov 24;8:67. eCollection 2016.

14.

XMetDB: an open access database for xenobiotic metabolism.

Spjuth O, Rydberg P, Willighagen EL, Evelo CT, Jeliazkova N.

J Cheminform. 2016 Sep 15;8:47. doi: 10.1186/s13321-016-0161-3. eCollection 2016.

15.

Large-scale ligand-based predictive modelling using support vector machines.

Alvarsson J, Lampa S, Schaal W, Andersson C, Wikberg JE, Spjuth O.

J Cheminform. 2016 Aug 10;8:39. doi: 10.1186/s13321-016-0151-5. eCollection 2016.

16.

Recommendations on e-infrastructures for next-generation sequencing.

Spjuth O, Bongcam-Rudloff E, Dahlberg J, Dahlö M, Kallio A, Pireddu L, Vezzi F, Korpelainen E.

Gigascience. 2016 Jun 7;5:26. doi: 10.1186/s13742-016-0132-7. Review.

17.

Origin of aromatase inhibitory activity via proteochemometric modeling.

Simeon S, Spjuth O, Lapins M, Nabu S, Anuwongcharoen N, Prachayasittikul V, Wikberg JE, Nantasenamat C.

PeerJ. 2016 May 12;4:e1979. doi: 10.7717/peerj.1979. eCollection 2016.

18.

Erratum to: A quantitative assessment of the Hadoop framework for analyzing massively parallel DNA sequencing data.

Siretskiy A, Sundqvist T, Voznesenskiy M, Spjuth O.

Gigascience. 2015 Dec 9;4:61. doi: 10.1186/s13742-015-0100-7. eCollection 2015.

19.

Toward the Replacement of Animal Experiments through the Bioinformatics-driven Analysis of 'Omics' Data from Human Cell Cultures.

Grafström RC, Nymark P, Hongisto V, Spjuth O, Ceder R, Willighagen E, Hardy B, Kaski S, Kohonen P.

Altern Lab Anim. 2015 Nov;43(5):325-32.

PMID:
26551289
20.

BioImg.org: A Catalog of Virtual Machine Images for the Life Sciences.

Dahlö M, Haziza F, Kallio A, Korpelainen E, Bongcam-Rudloff E, Spjuth O.

Bioinform Biol Insights. 2015 Sep 10;9:125-8. doi: 10.4137/BBI.S28636. eCollection 2015.

Supplemental Content

Loading ...
Support Center