Drug Design Software and Tools

Drug Design Software and Tools from Supercomputing Facility for Bioinformatics & Computational Biology, IIT, Delhi

1. Binding Affinity Prediction of Protein-Ligand Server(BAPPL)
Computes the binding free energy of a protein-ligand complex.

2. Binding Affinity Prediction of Protein-Ligand complex containing Zinc Server (BAPPL-Z)
Computes the binding free energy of a metalloprotein-ligand complex containing zinc.

3. Drug-DNA Interaction Energy (PreDDICTA)
Calculates the Drug-DNA interaction energy.

4. ParDOCK - Automated Server for Rigid Docking
Predicts the binding mode of the ligand in receptor target site.

5. Non Redundant Database of Small Molecules
Virtual high throughput screening of small molecules and their optimization into lead- like candidates.

6. Lipinski Filters
Checks whether a drug satisfies the 5 Lipinski rules.

7. Molecular Volume Calculator
Calculates the volume of a molecule