OSDD Tcof 3 (Sub Group code 3.4 “Yatindra Nath Yadav”) Drug Repositioning Paper

Bactericide Drug Reprofiling/Repositioning for Tuberculosis: A cheminformatics approach:- Link to paper on Goggle Drive

https://docs.google.com/document/d/1-xoS7h-H_tnNxfWfUAKUZ098vXmIu81zZMhhtSfHyvU/edit

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PESTICIDE 2 D STRUCTURE SHARING ISSUE

Our team completed the screening of Pesticide dataset now we need to share the 2 D structure of active pesticides after confirming their biological relevance with the help of “ELI LILLY MED CHEM FILTERS”.

The current issue we are facing that we don’t have any open source tool to share the 2 D structure we applied for jchem software but they are not giving us trial license.

So we discussed some possible solution regarding same as our banglore team have access to Schrodinger software for next two month and it have some way to do so.

Once structure is shared on our blog any medicinal and non medicinal chemist can use those molecules for further testing.

 

Screening Result

Please click TEXT below in Red color to download the Screening Result:-

Five models with five different Cost prepared Using Random Forest Classifier

Finally Result with Cost 7 ,9 & 10 discarded since the Observed False Positive rate is more than 20 % violating the rule for selection of best model.

We will consider cost 22 & 23 for final analysis

Click here to download Screening result Final Screening Result

 

Final Screening Done with best five models

Screening of the pesticide database done using Model aid 1332 prepared by IISC Banglore Tcof 3 Group

Classifier Used: Random forest with cost 7,9,10,22,23 have been done.

We Observed Best Result with Cost 23 Still we are discussing if any way to further tune this result.

Cost 7

(74 inactive &

643 actives)

Cost 9

(137 inactive &

580 actives)

Cost 10

(108 inactive &

609 actives)

Cost 22

(162 inactive &

555 actives)

Best Result Cost 23

(220 inactive & 499 actives)