Bactericide Drug Reprofiling/Repositioning for Tuberculosis: A cheminformatics approach:- Link to paper on Goggle Drive
Bactericide drug re profiling(pesticide) paper submitted for review
For any Details regarding key words and software used please visit “KEYWORD DESCRIPTION TAB” viz:-
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.
So we are trying to complete the clustering using WEKA or any other clustering related tools.
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
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.
(74 inactive &
(137 inactive &
(108 inactive &
(162 inactive &
|Best Result Cost 23
(220 inactive & 499 actives)
Click below to download the presentation