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PreDDICTA

Predict DNA-Drug Interaction strength by Computing ΔTm and Affinity of binding.
About Preddicta
DNA Drug Interaction
DNA Drug Complex Data Set

  

Tool 1                                  Predict ΔTm and Δ Gobind from 3-D structure
Select Option                          Option 1 [About]                                                           
                         Option 2 [About]    Formal Drug Charge
Input
                         Input PDB file :   [Input Format]  [Data set]

                         E-mail address: (Required for Option 2)


Output

Tool 2                                 Predict Binding Affinity from ΔTm

Input ΔTm  Kelvin  

Predicted Binding Free Energy  kcal/mol

Tool 3                                 Predict ΔTm from Binding free energy

Input Binding Free Energy kcal/mol  

Predicted ΔTm  Kelvin

Number of Hits since 20th March 2007: 11500
Reference:

"A Swift All-atom Energy based Computational Protocol to Predict DNA-Drug Binding Affinity and deltaTm" Shaikh S.A. and Jayaram B., 2007. J Med Chem [In Press].