A complete drug design software.
2. Binding Affinity Prediction of Protein-Ligand Server(BAPPL)
Computes the binding free
energy of a protein-ligand complex.
Computes the binding free energy of a metalloprotein-ligand complex containing zinc.
Predicts the binding mode of the ligand in receptor target site.
Predicts 10 binding sites in a protein target and docks the uploaded ligand molecule at all 10 sites predicted in an automated mode.
8. Non Redundant Database of Small Molecules
Virtual high throughput screening of small molecules and their optimization into lead- like candidates.
Checks whether a drug satisfies the 5 Lipinski rules.
10. Molecular Volume
Calculator
Calculates the volume of a molecule
Generates double helical secondary structure of DNA using conformational parameters taken from experimental fiber-diffraction studies.
12. Hydrogen Addition to Nucleic Acid
Adds the hydrogen coordinates to the X-ray crystal structures of Nucleic acid
Adds the hydrogen coordinates to the X-ray crystal structures of Protein
14. DNA Ligand Docking
Rigid Docking predicts the binding mode of the ligand in the minor groove of DNA.
This tool is useful for calculating Wiener index.
16. RASPD for Preliminary Screening of Drugs
This tool is useful for preliminary screening of ligand molecules based on physico-chemical properties of the ligand and the active site of the protein. This will predict binding energy of drug/target at a preliminary stage.
17. Transferrable Partial Atomic Charge Model - up to 4 bonds (TPACM4)
This tool is used for assignment of partial atomic charge of small molecules.