Schrodinger has been granted a patent for a system, device, and method that predicts compounds that bind to biomolecular targets. The system uses modules to identify potential lead compounds, calculate binding free energy, and predict an active set of compounds. Empirical analysis is used to validate the accuracy of the predictions. The method involves analyzing an initial lead compound, identifying alternative cores, calculating binding free energy, predicting binding to the target, synthesizing potential leads, determining their activity, and screening for suitability as pharmaceutical candidates. GlobalData’s report on Schrodinger gives a 360-degree view of the company including its patenting strategy. Buy the report here.
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According to GlobalData’s company profile on Schrodinger, AI-assisted drug repurposing was a key innovation area identified from patents. Schrodinger's grant share as of September 2023 was 48%. Grant share is based on the ratio of number of grants to total number of patents.
Method of predicting active compounds for pharmaceutical application
A recently granted patent (Publication Number: US11710543B2) describes a method for screening potential lead compounds for pharmaceutical applications. The method involves analyzing an initial lead compound using a computer system, which partitions the compound into a core and non-core atoms. The system then identifies alternative cores to replace the original core, generating multiple potential lead compounds. The computer system calculates the difference in binding free energy between the partitioned lead compound and each potential lead compound, predicting whether each potential lead compound will bind to the biomolecular target. Based on this prediction, a set of potential lead compounds is selected for synthesis.
The method also includes determining the activity of the synthesized potential lead compounds through empirical testing. The compounds that exhibit suitable activity levels are considered as candidates for the pharmaceutical application. Additionally, a second set of potential lead compounds that are predicted not to bind with the biomolecular target can also be synthesized and tested for activity.
The patent claims further involve comparing the empirically determined activity of the synthesized potential lead compounds with threshold or pre-determined activity levels to assess their suitability. The alternative cores used in the method are chosen from a database of synthetically feasible cores.
The difference in binding free energy is calculated using a free energy calculation technique, and the generation of potential lead compounds involves creating or annihilating covalent bonds. The free energy perturbation technique utilizes a soft bond potential to calculate the interaction energy of existing and additional covalent bonds.
The patent also describes a method for pharmaceutical drug discovery that utilizes the screening method described above. This method involves identifying an initial lead compound, screening a predicted active set of potential lead compounds based on the initial compound, selecting compounds for synthesis, and assessing their suitability for in vivo use as pharmaceutical compounds through assays.
Overall, this granted patent presents a method for efficiently screening and selecting potential lead compounds for pharmaceutical applications, utilizing computational analysis, empirical testing, and activity comparison. The method aims to streamline the drug discovery process by identifying suitable candidates for further development.
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GlobalData Patent Analytics tracks bibliographic data, legal events data, point in time patent ownerships, and backward and forward citations from global patenting offices. Textual analysis and official patent classifications are used to group patents into key thematic areas and link them to specific companies across the world’s largest industries.
