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.