Molecule Modeling Engine
Molecular modeling in drug discovery attempts to accurately predict the most thermodynamically favorable binding mode of a given molecule in the selected target system and to estimate the associated binding affinity.
Characteristics of Verseon's proprietary molecular modeling engine include:
- Accurate modeling of fundamental physical processes that contribute to the binding affinity of a compound and a target protein in water.
- Optimization algorithms capable of calculating the outcome of such processes accurately and reliably.
- Deployment in parallel across a large, dedicated, private computing cloud in order to fully support each drug discovery program.
Verseon's approach is different from conventional molecular modeling methods, especially those based on heuristics, empirical models, and training sets. For example, Verseon does not rely on quantities empirically derived from experimentally measured drug and protein systems to predict how new molecules perform. Instead, Verseon's platform is physics-based and relies explicitly on the molecular interactions involved in the binding of a molecule and a protein in water.