Lead Optimization


Combinatorial Library Enumeration:

Focused R-group Libraries

ICDS has a collection of focused R-group Libraries – Solubilizing R-groups, Cation-Pi interaction R-Groups, Hydrogen Bond create R-groups, Pi-Pi interaction R-group, Salt bridge R-groups.

Reaction based Library enumeration:

   – enumeration of lead  using selected reaction   

   – pathway reagent libraries to generate millions of analogues.

Molecular Dynamic simulations (MDS) and Free Energy Perturbations (FEP):

Proteins are flexible and have conformational changes during ligand binding (induced fit) .To obtain accurate binding conformation, interaction pattern, and complex stability, MDS/ FEP will be performed for the drug-like lead compounds obtained after docking.

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