RAXpy
SpheraCosmolife Logotype
SpheraCosmolife
May 20, 2020
Jadavpur University
Collection of tools by Jadavpur University
October 2, 2019
RAXpy is a read-across tool based on structural, biological and metabolic similarities.

RAXpy is a read-across tool based on structural, biological and metabolic similarities. Filters based on the presence of maximum common substructures and common functional groups between the target and the source dataset can be applied to narrow the chemical space for the analogue(s) search.

RAXpy tool has been developed within the European Union's Horizon 2020 research and innovation programme under Grant Agreement No. 681002 (EU-ToxRisk).

RAXpy is a read-across tool based on structural, biological and metabolic similarities. It allows to calculate similarities between a target molecule and chemicals from a source dataset. Two datasets are included related to high-tier in vivo toxicological endpoints, i.e., human hepatotoxicity (ToxRef) and drug induced liver injury (DILI). The predicted activity for the target is obtained using the activities of analogue(s) included in the similarity lists. Moreover, filters based on the presence of maximum common substructures and common functional groups between the target and the source compounds can be applied to narrow the chemical space for the analogue(s) search.

 

RAXpy tool is freely available for download through the repository hosted on Bitbucket

The software is a free and open-source application (GUI). Just download the tool, unpack the zipped file according to your system and run the executable file RAXpy:

  • RAXpy Win v1.0.0 (64bit).zip (Windows)
  • RAXpy Linux v1.0.0 (64bit).tar.gz (Linux)

 

RAXpy Screenshots

  • Graphical User Interface (GUI) of RAXpy

    The software has an easy-to-use graphical user interface. It consists mainly of four parts. The user can insert the input compound in the first part, the number of analogues included in each similarity lists can be defined in the second area. Moreover, a preliminary selection of source chemicals is also possible based on the presence of maximum common substructures and common functional groups with the target. The source dataset can be selected in the third part. Finally, a console for messages regarding the calculation is shown in the last area.
  • RAX results

    The tool provides an Excel file including the results of the read-across. To inspect the results reported in the output file, go to the selected directory. It contains one Excel file including six different sheets: filtered dataset, structural analogues, biological analogues, metabolic analogues, full list of analogues, and read-across predictions.

Developed by