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Showing 1–8 of 8 results
Advanced filters: Author: Uwe Schindler Clear advanced filters
  • Late-stage functionalization of complex drug molecules is challenging. To address this problem, a discovery platform based on geometric deep learning and high-throughput experimentation was developed. The computational model predicts binary reaction outcome, reaction yield and regioselectivity with low error margins, enabling the functionalization of complex molecules without de novo synthesis.

    • David F. Nippa
    • Kenneth Atz
    • Gisbert Schneider
    ResearchOpen Access
    Nature Chemistry
    Volume: 16, P: 239-248
  • Software and data citation are emerging best practices in scholarly communication. This article provides structured guidance to the academic publishing community on how to implement software and data citation in publishing workflows. These best practices support the verifiability and reproducibility of academic and scientific results, sharing and reuse of valuable data and software tools, and attribution to the creators of the software and data. While data citation is increasingly well-established, software citation is rapidly maturing. Software is now recognized as a key research result and resource, requiring the same level of transparency, accessibility, and disclosure as data. Software and data that support academic or scientific results should be preserved and shared in scientific repositories that support these digital object types for discovery, transparency, and use by other researchers. These goals can be supported by citing these products in the Reference Section of articles and effectively associating them to the software and data preserved in scientific repositories. Publishers need to markup these references in a specific way to enable downstream processes.

    • Shelley Stall
    • Geoffrey Bilder
    • Timothy Clark
    Comments & OpinionOpen Access
    Scientific Data
    Volume: 10, P: 1-11