A path to next-generation reproducibility in cheminformatics
Abstract Currently, the submission guidelines for the Journal of Cheminformatics say it will “only publish research or software that is entirely reproducible by third parties.” They go on to specify that being reproducible means that anything essential to the conclusion of the paper be freely access...
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| Format: | Article |
| Language: | English |
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BMC
2019-10-01
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| Series: | Journal of Cheminformatics |
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| Online Access: | http://link.springer.com/article/10.1186/s13321-019-0385-0 |
| _version_ | 1818262088508768256 |
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| author | Robert D. Clark |
| author_facet | Robert D. Clark |
| author_sort | Robert D. Clark |
| collection | DOAJ |
| description | Abstract Currently, the submission guidelines for the Journal of Cheminformatics say it will “only publish research or software that is entirely reproducible by third parties.” They go on to specify that being reproducible means that anything essential to the conclusion of the paper be freely accessible and states that source code must be provided. I submit that this definition of reproducibility is too narrow—that a cheminformatics method can only truly be replicated by reimplementing it from a detailed, step-by-step high-level description to determine how reliably the algorithm per se does what it is intended to do. |
| first_indexed | 2024-12-12T18:57:34Z |
| format | Article |
| id | doaj.art-47a196306ab74e838c4b1a0b05f5f9f3 |
| institution | Directory Open Access Journal |
| issn | 1758-2946 |
| language | English |
| last_indexed | 2024-12-12T18:57:34Z |
| publishDate | 2019-10-01 |
| publisher | BMC |
| record_format | Article |
| series | Journal of Cheminformatics |
| spelling | doaj.art-47a196306ab74e838c4b1a0b05f5f9f32022-12-22T00:15:12ZengBMCJournal of Cheminformatics1758-29462019-10-011111310.1186/s13321-019-0385-0A path to next-generation reproducibility in cheminformaticsRobert D. Clark0Simulations Plus, IncAbstract Currently, the submission guidelines for the Journal of Cheminformatics say it will “only publish research or software that is entirely reproducible by third parties.” They go on to specify that being reproducible means that anything essential to the conclusion of the paper be freely accessible and states that source code must be provided. I submit that this definition of reproducibility is too narrow—that a cheminformatics method can only truly be replicated by reimplementing it from a detailed, step-by-step high-level description to determine how reliably the algorithm per se does what it is intended to do.http://link.springer.com/article/10.1186/s13321-019-0385-0ReproducibilityConsilienceTriangulationReplicabilityReimplementationAlgorithm validation |
| spellingShingle | Robert D. Clark A path to next-generation reproducibility in cheminformatics Journal of Cheminformatics Reproducibility Consilience Triangulation Replicability Reimplementation Algorithm validation |
| title | A path to next-generation reproducibility in cheminformatics |
| title_full | A path to next-generation reproducibility in cheminformatics |
| title_fullStr | A path to next-generation reproducibility in cheminformatics |
| title_full_unstemmed | A path to next-generation reproducibility in cheminformatics |
| title_short | A path to next-generation reproducibility in cheminformatics |
| title_sort | path to next generation reproducibility in cheminformatics |
| topic | Reproducibility Consilience Triangulation Replicability Reimplementation Algorithm validation |
| url | http://link.springer.com/article/10.1186/s13321-019-0385-0 |
| work_keys_str_mv | AT robertdclark apathtonextgenerationreproducibilityincheminformatics AT robertdclark pathtonextgenerationreproducibilityincheminformatics |