Prediction of AntiBacterial Compounds against MurA Enzyme

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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


MurA an essential enzyme involved in cell wall biosynthesis of bacteria. This is recognized as well known drug target. Fosfomycin, a well known only drug that target this enzyme. So development of algorithms to find out potential compounds that can act as lead molecule is essential. In view of its importance, we have developed a freeware Webserver ABMpred that allows the user to predict potential inhibitors along with IC50 values using QSAR approach. In this study, we have included all known inhibitors against MurA enzyme and predict the IC50 value with correlation R/R2 values of 0.91/0.82. In order to use this, users can either draw the structure or paste/upload structure file in various file format like SDF, Mol, Smile.
Fig: Shows the Crystal structure of MurA enzyme from E.coli complex with UD1 and Fosfomycin