Analogous to conventional scoring functions from other vendors, QuantumBio offers the QMScore Application- a scoring function based upon linear-scaling, semi-empirical, quantum mechanics. QMScore characterizes the entire target/ligand complex quantum mechanically, and determines the energy of binding.
The QMScore algorithm has been validated on numerous key structural motifs and systems both in academia and industry, and the results of these validations have been detailed in several peer-reviewed publications.
QMScore offers the following key options to users:
- Ligand optimization prior to scoring while the ligand is either docked or separate from the target
- User-defined dynamic level shift paramenters in eV
- Ligand entropy determination in score function through frequency calculations
- Pairwise decomposition data calculations for generating Interaction Heat Maps
- PLS analysis for SAR Heat Map generation
- Visualization through MOE/DivCon GUI