• Input

  The web form in the UPLOAD page collects all user inputs. The only user inputs are users' datasets to be visualized or analyzed. The data should include molecular structure data and properties/biological activities (optional) in smiles/tsv format. The first line should be the header line, where 'SMILES' is used as the structure descriptor and tab is used as the separator; download example.
  

  SMILES tab Molecular weight tab pIC50
  CCCCCC tab 666.66 tab 6.66

  Compounds can be imported into the workbench from local files or shared libraries on this webserver, which including approved drugs, natural products, fungicides, etc. And we also provide text mining tools to extract chemical structures from papers. It is highly recommended to standardize all data sets prior to analysis. You can do this with ChemAxon Standardizer, MOE and other software, or with our tools here.

  

  Please read the file requirements before submmiting the files.

  

• Output

  The main results/outputs are interactive charts in html format, or still images in svg, png, jpg and pdf format. And all result data can be downloaded in smiles or csv format.
  
  Here are some examples of the results:
  (1) Charts for physio-chemical property space in the forms of 2D/3D scatter charts, bubble charts, box plots, radar charts and histogram;
  (2) Charts for chemical structure space (principal moments of inertia plots, PCA/t-SNE/MDS plots, Venn diagram, similarity network, and scaffold tree network).
  (3) Tables for molecular fragment analysis, for example, RECAP fragments.
  
  * Each point in the charts can show the chemical structure and properties when mouse over the point. Support zoom in/out, hide/show some datasets;
  
  

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  All user files will be automatically deleted every month. And you can delete/download all your files manually at results page. If you need these files, please download it after the calculation. Optionally, you can register for an account, which enables you to store your data and results on the server, without any time limit. You can also connect using the same e-mail and password from any place.

• How to download?

  
  
  
  
  or download/remove all results at results page
  
  
  

• A quick video tutorial

  
  
  

Ready to get started? Try some examples or analysis your own datasets from scratch.

Let‘s get started.