Submit Molecule



This tool allow users to draw their own chemical compounds subsequent prediction of pIC50 (µM). There are two models provided here on this page for the users, (1) QSAR based model: This model uses PaDEL based descriptors for the prediction of pIC50 and (2). Similarity based model: This model first calculates the similarity of the input molecule with the known inhibitors of XIAP and input molecule will be assigned with average pIC50 of top 10 similar inhibitors (based of tanimoto coefficient) as predicted pIC50. For more information click help.




  Draw your molecule:


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C N O S F Cl Br I P X
JSME Molecular Editor by Peter Ertl and Bruno Bienfait
drag out MOL or RXN file


QSAR Based       Similarity Based



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