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PROTEIN-LIGAND DOCKING SOFTWARE

The QUANTUM molecular docking software was developed using a new paradigm in molecular modeling – applying quantum and molecular physics instead of statistical approaches (scoring function- like and QSAR-like methods).

In QUANTUM, the binding affinity of a protein-ligand complex is estimated on the basis of free binding energy calculations.

A successful free binding energy calculation consists of three key parts: 1) a vacuum force field for internal molecular energy calculations (conformational changes), 2) a model of intermolecular interactions in solution (water model), and 3) fast and accurate machinery for thermodynamic calculations (evaluation of entropy losses). All these approaches and methods were developed in-house and applied in QUANTUM protein ligand docking software.

As a result, QUANTUM molecular docking has an outstanding level of accuracy - about 15 % in the free binding energy calculations and provides a very good speed of calculations. Quantum does not use training sets but, it reproduces the true physical picture of molecular interactions.

Together with the outstanding accuracy of ligand-receptor docking, Quantum technology gives a previously unheard of opportunity to identify strong inhibitors of absolutely novel chemical classes and work with new protein structures.

Key Quantum Benefits:

• Outstanding precision of molecular modeling and calculations
• Unrivaled ability to discover novel classes of inhibitors

Please find more detailed information here or register on our web site to get free demo version of Quantum molecular docking software.