How to Get Started

DrugFinder is InhibOx's online drug discovery service. To get started you will first need either a DrugFinder account or grant award.

  • Apply Now To setup an account, please email drugfinder.inquiries@inhibox.com - we will respond quickly.
     
  • Apply Now To apply for a DrugFinder grant, fill out this form. DrugFinder Grants are made available to academics and not-for-profit research groups, subject to InhibOx resources being available, and with priority being given to cancer-related projects.

 

Run DrugFinder Once you have an account, all you need to provide is the 3D structure of the complex of a known active ligand with its target protein. You do not need to add hydrogen atoms to the ligand and protein: just provide the coordinates of the heavy atoms.

Data Requirements

If you are starting with the structure of a complex, you should edit it to separate the ligand from the rest of the complex.

Protein
The protein coordinates should be provided in PDB format, with the ligand removed, but other molecules (i.e. cofactors, solvent, etc.) included.
Ligand
The ligand should be provided in SDF  or  MOL2 format. Make sure that the ligand's atomic coordinates are those of the bound structure and that the atoms and bond records correctly describe the structure.

Submissions will be checked for compatibility with the DrugFinder service and acknowledged. Turnaround time for the Gold and Silver services will be agreed in advance. Commercial users wishing to use the DrugFinder service should contact drugfinder.inquiries (at) inhibox (dot) com to discuss their requirements.

You can use the free, open source program OpenBabel to convert your files into the accepted formats if they are currently in a different format; e.g., to convert the ligand from PDB format to SDF format, type the following command in a terminal at a Unix, Linux or Mac OS X prompt, to convert the ligand PDB file 'ligand.pdb' into the SDF-formatted file, 'ligand.sdf':

babel -ipdb ligand.pdb -osdf ligand.sdf

We also recommend that you use a visualization program like PyMOL to check visually that your ligand has the correct coordinated with respect to the protein, i.e. it is bound in the active site of interest.

Disclaimer

The DrugFinder service uses research software under active development. No guarantees are made regarding the accuracy of predictions. The results are provided AS IS and should be used at your own risk. We do not warrant or assume any liability or responsibility for the accuracy or usefulness of any information provided by this service.