eBooster server is developed in a very user friendly manner to predict the pEC50of the chemical compounds against EthR of M.tuberculosis H37Rv.
In order to get the accurate results please submit your molecule in energy minimized 3D format. For this, you may use any open source or commerial software. For eg. using babel use following commands; 1) babel -i smi test.smi -o mol2 test.mol2 -h 2) obminimize -ff MMFF94s test.mol2 >test.pdb There are three ways by which user can provide query molecule.
i) Drawing the molecule using JME molecular editor provided at the submit page
ii) Paste the molecule in the area provided in mol/sdf/smi/mol2 format
iii)Through file containing molecules in appropriate formats as givern in test example on submit page. iv) Final Results of Prediction was shown in the Tabular format with Moleucle No., Molecule ID, Predicted pEC50.
|User can Submit their multi-molecular file in mol/sdf/smi format and get the result from Email also.
In this study we have developed best possible hybrid model for pEC50 prediction.