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• W2014692425 abstract "Future Medicinal ChemistryVol. 4, No. 15 OpinionIs that a scientific publication or an advertisement? Reproducibility, source code and data in the computational chemistry literatureGregory A Landrum & Nikolaus StieflGregory A LandrumNovartis Institutes for BioMedical Research, Basel, Switzerland. Search for more papers by this authorEmail the corresponding author at gregory.landrum@novartis.com & Nikolaus StieflNovartis Institutes for BioMedical Research, Basel, SwitzerlandSearch for more papers by this authorPublished Online:22 Oct 2012https://doi.org/10.4155/fmc.12.160AboutSectionsView ArticleView Full TextPDF/EPUB ToolsAdd to favoritesDownload CitationsTrack CitationsPermissionsReprints ShareShare onFacebookTwitterLinkedInRedditEmail View articleKeywords: computational studyreproducibilityscientific datasource codeReferences1 Wicherts JM, Bakker M, Molenaar D. Willingness to share research data is related to the strength of the evidence and the quality of reporting of statistical results. PLoS ONE6,e26828 (2011).Crossref, Medline, CAS, Google Scholar2 Ince DC et al. The case for open computer programs. Nature482,485–488 (2012).Crossref, Medline, CAS, Google Scholar3 Stiefl N, Watson IA, Baumann K, Zaliani A. ErG: 2D pharmacophore descriptions for scaffold hopping. J. Chem. Inf. Model.46,208–220 (2006).Crossref, Medline, CAS, Google Scholar4 Hariharan R et al. MultiMCS: a fast algorithm for the maximum common substructure problem on multiple molecules. J. Chem. Inf. Model.51,788–806 (2011).Crossref, Medline, CAS, Google Scholar5 Morin A et al. Shining light into black boxes. Science336,159–160 (2012).Crossref, Medline, CAS, Google Scholar101 Ethical Guidelines to Publication of Chemical Research. American Chemical Society. http://pubs.acs.org/userimages/ContentEditor/1218054468605/ethics.pdfGoogle Scholar102 sourceforge – open source software development and distribution. http://sourceforge.orgGoogle Scholar103 Google code. http://code.google.comGoogle Scholar104 github – social coding. https://github.comGoogle ScholarFiguresReferencesRelatedDetailsCited ByASpecD: A Modular Framework for the Analysis of Spectroscopic Data Focussing on Reproducibility and Good Scientific Practice**28 April 2022 | Chemistry–Methods, Vol. 2, No. 6Validating the validation: reanalyzing a large-scale comparison of deep learning and machine learning models for bioactivity prediction20 January 2020 | Journal of Computer-Aided Molecular Design, Vol. 34, No. 7MetMaxStruct: A Tversky-Similarity-Based Strategy for Analysing the (Sub)Structural Similarities of Drugs and Endogenous Metabolites22 August 2016 | Frontiers in Pharmacology, Vol. 7FOCUS — Development of a Global Communication and Modeling Platform for Applied and Computational Medicinal Chemists13 April 2015 | Journal of Chemical Information and Modeling, Vol. 55, No. 4Modeling, Informatics, and the Quest for Reproducibility21 June 2013 | Journal of Chemical Information and Modeling, Vol. 53, No. 7 Vol. 4, No. 15 STAY CONNECTED Metrics Downloaded 437 times History Published online 22 October 2012 Published in print October 2012 Information© Future Science LtdKeywords computational studyreproducibilityscientific datasource codeFinancial & competing interests disclosureThe authors have no relevant affiliations or financial involvement with any organization or entity with a financial interest in or financial conflict with the subject matter or materials discussed in the manuscript. This includes employment, consultancies, honoraria, stock ownership or options, expert testimony, grants or patents received or pending, or royalties.No writing assistance was utilized in the production of this manuscript.PDF download" @default.
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