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DNA Ligand Docking is an all-atom energy based Monte Carlo DNA ligand docking, implemented in a fully automated, parallel processing mode which predicts the binding mode of the non-metallo ligand in the minor groove of DNA. The input is a DNA sequence and drug PDB file. The output will a docked structure alongwith the binding affinity of the docked structures.

'How to Use Tool'.

Step 1: Input DNA Sequence

Canonical DNA MD DNA

Step 2: Input Candidate Molecule & Charge [Sample File]:

Input PDB File      Net Ligand Charge +10 to -10

Step 3: Run Query

Job Id:       Please Specify Your Email Id :



[1] S. A. Shaikh and B. Jayaram, "A Swift all-atom energy based computational protocol to predict DNA ligand binding affinity and ΔTm", J. Med. Chem., 2007, 50, 2240-2244.

[2] Gupta, A. Gandhimathi, P. Sharma, and B. Jayaram, "ParDOCK: An all atom energy based monte carlo docking protocol for protein-ligand complexes", Protein and Peptide Letters, 2007, 14, 632-646. 

For any exception/problem, kindly contact anjali@scfbio-iitd.res.in.

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