In order to search large databases of compounds to find new biologically active molecules, the compound database needs to be prepared appropriately. OpenEye provides a set of tools to address various aspects of this task.
Rapidly removes compounds that have undesirable physico-chemical or graph properties before further, more time-consuming, tasks. Pre-generated filters for drug-like and lead-like molecules are provided, and the user can easily generate custom filters for their own purposes.
Whether the ligand structure comes from the PDB, your own corporate database, or a vendor database, QUACPAC helps to good judgements about its ionic state, its tautomer state, and which partial charges to apply to that state for solvation or force field based modeling. QUACPAC allows quick estimation of possible ionic and tautomer states, suggest preferred states around neutral pH, and provides partial charges targeted to your modeling needs, using a set of different models ranging from rapid, consistent graph-based methods to more physically accurate semi-empirical methods.
class-leading conformation generation for a wide variety of downstream tasks including shape matching and alignment (ROCS and subROCS), docking (OEDocking) and entropy calculation (SZYBKI). OMEGA provides the user with flexible and powerful control over all of the important aspects of conformation generation, allowing an optimal combination of accuracy, ensemble size, and speed.
For more detailed information on our Database Prep products, check out the links below:
Documentation > Evaluate