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Cited by 1,800

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DataWarrior: An Open-Source Program For Chemistry Aware Data Visualization And Analysis

Sander, Thomas, Freyss, Joel, von Korff, Modest, Rufener, Christian·2015·Journal of Chemical Information and Modeling
DOI 10.1021/ci500588j
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Abstract

Drug discovery projects in the pharmaceutical industry accumulate thousands of chemical structures and ten-thousands of data points from a dozen or more biological and pharmacological assays. A sufficient interpretation of the data requires understanding, which molecular families are present, which structural motifs correlate with measured properties, and which tiny structural changes cause large property changes. Data visualization and analysis software with sufficient chemical intelligence to support chemists in this task is rare. In an attempt to contribute to filling the gap, we released our in-house developed chemistry aware data analysis program DataWarrior for free public use. This paper gives an overview of DataWarrior's functionality and architecture. Exemplarily, a new unsupervised, 2-dimensional scaling algorithm is presented, which employs vector-based or nonvector-based descriptors to visualize the chemical or pharmacophore space of even large data sets. DataWarrior uses this method to interactively explore chemical space, activity landscapes, and activity cliffs.

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Citations

Cites

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Metadata

Authors
Sander, T., Freyss, J., von Korff, M., & Rufener, C.
Venue
Journal of Chemical Information and Modeling
Publisher
American Chemical Society (ACS)
Published
2015-02-02
Volume
55
Issue
2
Pages
460-473
ISSN
  • 1549-9596 (ISSN-L)
  • 1549-960X
DOI
10.1021/ci500588j
OpenAlex
W1971849220
Cited by
1,800
References
2
FWCI
56.56
Type
journal article
Language
en
Open access
closed

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