Substructure Filtering

This Assessment examines whether File 1 contains "same" compounds with File 2 or not.

• Step 1. Please, Upload files* in either ".sdf", or ".mol" format.
• Compounds file 1:
• Compounds file 2:

*Warning:
‒ Uploaded filename should not contain special characters ^ ()_
‒ Files are temporary saved on the server and deleted after processing.
‒ Maximum allowed upload size is 100MB .

An sdf Sample file Dataset with 1459 molecules which are commercial fragments extracted by FDA approved drugs. This fragments have been taken from ChemInformatic Tools and Databases

An sdf Sample file that contains 5 common unwanted fragments with undesired functional properties is also available to users.
1. c1ccc2c(c1)OCO2 - benzo-dioxane.
2. c1(c(ccs1)C(=O)C)N - 2-amino-3-carbonyl thiophene.
3. c1cc(c(cc1)O)O - catechol.
4. s1c(ncc1)N - aminothiazole.
5. S1C(=S)NC(=O)C1 - rhodanine.


• Final Step.

Processing Data...
loading..
Please wait few minutes,
Do not Press Refresh or Any Other Button,
Results will be displayed automatically.

*After the next successful execution your downloadable file links will be:

1. Results in txt form: http://chembioserver.vi-seem.eu/upload/7SqXw87XAR_Similarity_Results.txt

2. Unique compounds of file 1: http://chembioserver.vi-seem.eu/upload/7SqXw87XAR_unique_data.sdf

3. Common compounds of file 1: http://chembioserver.vi-seem.eu/upload/7SqXw87XAR_common_data.sdf

*Results are stored for a week.


Launched on Dec 30th, 2011 Updated on Sep 27th, 2019