Monday, June 6, 2011     17:19

Inhibitor Prediction

  KiDoQ (Mtb target)

  GDoQ (Mtb target)

  ABMpred (Mtb target)

  eBooster (Mtb target)

  MDRIpred (Mtb cell)

  CancerIN (Cancer)

  ntEGFR (Cancer EGFR)

  EGFRpred (Cancer EGFR)

  DiPCell (Pancreatic Cancer)

  DMKPred (Human Kinases)

  TLR4HI (Human TLR4)

  HIVFin (HIV)

Antigenic Properties

ADMET Properties

  MetaPred (Cytochrome P450)

  ToxiPred (Aqueous toxicity)

  DrugMint (Drug-like)

  QED (Oral drug-like)

  Format Conversion



Designing the Analogs

This module is designed specifically for the users who want to develop analogs of their lead molecule with a desire to search for more potent inhibitors against EGFR. A user needs to submit a scaffold structure along with the building blocks and linker molecules. Using the submitted information, the web server uses the SmiLib package at the backend and links the building blocks (fragments) to the scaffold using linker to generate all the possible analogs. Each analog is further predicted for its anti-EGFR activity and the results are displayed in tabular form. The analogs are also searched in the EGFRindb database using substructure search, to display similar anti-EGFR compounds. For more information visit help page.

Paste Scaffold structure:
Paste Building Blocks structure:
Paste linkers :
Email Address (Optional):
EGFR-10       (Highly efficient EGFR inhibitors)
EGFR-100     (Moderate efficient EGFR inhibitors)
EGFR-1000   (Least efficient EGFR inhibitors)

Generalized    (Any class of EGFR inhibitors)
Pyrimidine      (Only Pyrimidine class of inhibitors)
Qualizonline   (Only Qualizonline class of inhibitors)

SELECT Threshold:
Selection of higher threshold value will predict inhibitors with high probability score, but less number of inhibitors will predict