OutInnovation Technologies
MOLECULAR DOCKING · VIRTUAL SCREENING

Test your compounds before the lab.

We predict how your molecules bind to their protein target, so you spend lab time and budget on the most promising ones. Validated methods, clear figures, results you can publish.

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Validated protocols · Publication-ready reports · Based in Malaysia
3D view of nilotinib in the binding pocket of ABL kinase; pocket residues that hydrogen-bond to it are green and hydrophobic contacts are pink
Example result: nilotinib docked into ABL kinase (−10.3 kcal/mol). Pocket residues are coloured by how they hold the drug: green hydrogen bonds, pink hydrophobic contacts.

What we do

Student prices shown · academic and industry rates on request

Molecular docking

from RM350

See how your compounds sit in the binding site and which residues hold them.

  • 1 target, up to 10 compounds
  • Binding scores and pose ranking
  • 3D poses and 2D interaction maps
  • Drug-likeness check (Lipinski)
Ready in 5–7 working days Get a quotation

Virtual screening

from RM800

Search a large compound library to find the best candidates for your target.

  • 1,000 to 10,000 compounds (larger on request)
  • Duplicate, salt and drug-likeness checks
  • Ranked shortlist of top hits
  • Full docking, ADMET and interaction analysis of the best hits
Ready in 2–4 weeks · priced per 1,000 compounds Get a quotation

What you get

Every project ends with a report you can drop into a thesis, paper or grant. Here is part of one, from a test of the approved leukaemia drug nilotinib against its target, ABL kinase.

3D view of nilotinib in the ABL kinase pocket
3D binding pose. Where the compound sits in the pocket. Complex files open in PyMOL or Chimera.
2D interaction map of nilotinib: green circles are residues forming hydrogen bonds, pink circles are hydrophobic contacts, with bond distances in ångström
2D interaction map. Which residues hold the compound, and how: green hydrogen bonds, pink hydrophobic contacts.
Ranked binding scores for every compound
Protocol validation by redocking the known ligand
Drug-likeness table (MW, logP, H-bond donors and acceptors)
A methods section with references, ready to adapt
All data files: poses, complexes and results tables
A short call to walk you through the results

How it works

  1. Share your projectEmail us your target and compounds. You get a quotation within a day. Everything is kept confidential.
  2. We validate and dockWe first check the method by redocking a known ligand, then dock your compounds.
  3. You get a full reportFigures, tables, data files and a methods section, plus a call to go through them.

Questions

What do I need to send?

The target protein (a PDB ID or structure file, and the binding site if you know it) and your compounds as a SMILES list or SDF file. Not sure? We can help you find a suitable structure.

How reliable is docking?

Docking predicts how strongly and where a compound may bind; it does not prove activity. We validate every setup against a known ligand and recommend confirming top hits in the lab.

Is my data kept confidential?

Yes. Your structures, compounds and results are never shared, and we can sign an NDA before you send anything.

How do I pay?

You receive a quotation first. Payment is by bank transfer or DuitNow, with an official invoice and receipt for your grant or claims.

Book a free 20-minute consultation

Tell us your target and compounds. We'll suggest the right study.

Email us inquiry@outinnovation.com