OntoMed provides QCT-OPTIMUS™ and QCT-MACRO™, tools which identify hotspots - atoms and moieties in small molecules, and amino acids in proteins - which drive biological function and structural stability and robustness. Both tools process PDB files as output by Molecular Dynamics simulation codes.

QCT and MD: Physics and New Knowledge

QCT-OPTIMUS™ runs on both MS Windows and Linux systems while QCT-MACRO™ runs exclusively on multi-core Linux systems.

What differentiates this technology from other commercial solutions is that it computes solutions, it doesn’t guess them.

 Why R&D Teams Use Optimus

• Explainable: Atomic-level insight into why one analogue wins

• Scalable: Analyze entire series with trivial compute

• Training-Free: Works out of the box — no ML required

• Faster Progression: Fewer DMTA cycles, more focused synthesis

• Proven Science: Validated on antimicrobials, PARP inhibitors, GLP-1 analogues

See It in Action

“QCT analysis showed that modifying high-complexity atoms reduced potency 100× — while safe modifications only cut it by 2–5×. This let us steer SAR with confidence.” Read more.

→ Learn more about our research in oncology, antimicrobial, and peptide systems.

Let’s Work Together

Get in touch to explore how we can prioritize your next lead series.

Contact us for a demonstration and for pricing information.