ConstruQt
Quantum chemistry at the scale of your molecular library.
ConstruQt automates molecular structure exploration and quantum chemical calculations. InteraQt extends the workflow to molecular interactions, while Qontext organizes the resulting data.
Molecular structures and ensembles
Explore conformers, tautomers, stereoisomers and protonation states, then compare structures through calculated energies and electronic properties.
Repeatable calculations at scale
Cloud workflows coordinate molecular enumeration and calculation routines, helping teams build consistent datasets across large molecular libraries.
Molecular interactions
Analyze host–guest contacts and supramolecular binding with quantum chemistry and molecular ensembles.
Reusable chemical data
Organize calculated structures and properties so that a project can support comparison, analysis and subsequent modeling.
From molecular input to quantified ensembles.
The workflow and technical figures behind our molecular structure and data platform.
SMILES input to molecular exploration
Start from chemical syntax and explore the molecular states needed for a calculation.
From sparse data to computed datasets
Complement sparse experimental data with computed and validated molecular properties.
Cloud computation at scale
Coordinate calculation workloads across dynamically allocated cloud resources.
Conformational energy distributions
Historical Qontext dataset: relative PM6 conformational energies for over 1.5 million molecules and 35 million conformations.
UFF and PM6 energy comparison
Historical comparison of UFF relative energies and PM6-derived free energies. The figure illustrates the importance of the energy model when ranking conformations.
Discuss your next molecular modeling project.
Contact us about a focused pilot, our software or a research collaboration.
p.jarowski@chemalive.com ↗