NEW YORK, NY (July 21, 2010) – Schrödinger announced today that technology within its WaterMap^TM software package has been granted patent protection. United States Patent No. 7,756,674, titled “Methods of Calculating Differences of Binding Affinities between Congeneric Pairs of Ligands by way of a Displaced Solvent Functional,” was issued on July 13, 2010 to Columbia University, where the technology was first developed jointly within the laboratories of Professors Richard Friesner and Bruce Berne. Schrödinger has exclusive rights to the patent through a licensing agreement with Columbia University.

Schrödinger’s proprietary WaterMap™ software calculates the locations and thermodynamic properties of water molecules solvating the binding site of a protein and allows calculation of the relative binding affinities of congeneric compounds that bind to the protein. The specific methods utilized in WaterMap™ and covered by the patent include: sampling configurations of the water solvating a receptor; extracting thermodynamic information about the solvating water from the configurations, including automatically partitioning observed water configurations into hydration sites, computing average system interaction energies of water molecules occupying the hydration sites, and computing excess entropies of the water molecules occupying the hydration sites; and enumerating the local statistical thermodynamic properties of water solvating the receptor.

 

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Contact:
Shi-Yi Liu
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Shi-Yi.Liu@schrodinger.com