An Open-Source Program for Data Visualization and Analysis with Chemical Intelligence

DataWarrior combines dynamic graphical views and interactive row filtering with chemical intelligence. Scatter plots, box plots, bar charts and pie charts not only visualize numerical or category data, but also show trends of multiple scaffolds or compound substitution patterns. Chemical descriptors encode various aspects of chemical structures, e.g. the chemical graph, chemical functionality from a synthetic chemist’s point of view or 3-dimensional pharmacophore features. These allow for fundamentally different types of molecular similarity measures, which can be applied for many purposes including row filtering and the customization of graphical views. DataWarrior supports the enumeration of combinatorial libraries as the creation of evolutionary libraries. Compounds can be clustered and diverse subsets can be picked. Calculated compound similarities can be used for multidimensional scaling methods, e.g. Kohonen nets. Physicochemical properties can be calculated, structure activity relationship tables can be created and activity cliffs be visualized.

Most of DataWarrior's functionality is described in detail in its user manual. DataWarrior installers for Linux, Macintosh and Windows can be downloaded from the download page. DataWarrior can be freely used for academic and commercial purposes. However, it may not be sold, neither alone nor as part of a package.

DataWarrior was and still is developed at Actelion/Idorsia Pharmaceuticals Ltd. When Actelion started building up its drug discovery department in 1998, the functionality of commercial software to support the drug discovery process was limited. Realizing that capable software for drug discovery data analysis would be a crucial success factor, it was decided to build a flexible, scalable, modular and consistent software and database platform, named OSIRIS, in-house. Today, OSIRIS is a vital backbone that enables the entire research process. One component, DataWarrior, specializes as data visualization and analysis tool for chemical and biological data. At Idorsia it is highly integrated into the platform, connected to databases and other tools. In 2014 it was decided to release DataWarrior without the integration layer as a stand-alone tool to the public.

Lit.: Thomas Sander, Joel Freyss, Modest von Korff, Christian Rufener. DataWarrior: An Open-Source Program For Chemistry Aware Data Visualization And Analysis. J Chem Inf Model 2015, 55, 460-473, doi 10.1021/ci500588j