VLifeSCOPE is Structure Based Compound Optimization, Prioritization & Evolution. It brings together two powerful approaches namely - comparative binding energy analysis based method for lead optimization and score based approach for activity prediction.

12. Summary of models

13. Fitness plot

14. PLS Contribution of descriptors SCOPE identifies importance of interacting residues and required type of interaction ST = Steric HB = Hydrogen Bond

16. Steric H bond interactions Steric H-bond Both

17. Pointers to enhance activity from SCOPE H-Bond Steric groups SCOPE identifies sites of lead optimization & provides clues for scaffold growth Ile219 Val49 Met258 Arg47 Lys120

18. SCOPE Ranking Performance SCOPE Offers excellent accuracy while Ranking the dataset

19. SCOPE Prediction Performance SCOPE Offers superior prediction performance arising out of insensitive docking score based methods 11 Molecules 19 Molecules 7 Molecules 11 Molecules