System and method for query-based random access to a virtual chemical combinatorial synthesis library

JP2025520025A5Pending Publication Date: 2026-05-25ATOMWISE INC
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Patent Information

Authority / Receiving Office
JP · JP
Patent Type
Applications
Current Assignee / Owner
ATOMWISE INC
Filing Date
2023-05-16
Publication Date
2026-05-25

AI Technical Summary

Technical Problem

Existing methods for navigating and querying combinatorial synthesis libraries face challenges with scalability, chemical validity, and synthetic accessibility, particularly in non-enumerable chemical spaces, as they rely on exhaustive enumeration and struggle with long autoregressive chains and computational inefficiencies.

Method used

A system and method using a graph-based generative model that encodes molecular queries, allowing for query-based random access to large combinatorial synthesis libraries by learning a hierarchy of keys across the library components, minimizing autoregression, and enabling efficient parallelization, thus overcoming scalability and computational complexity issues.

Benefits of technology

The system provides efficient navigation and random access to vast non-enumerated compound libraries, ensuring chemical validity and synthetic accessibility with reduced computational complexity and parameter count, making it suitable for large molecular graphs.

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Abstract

A system and method for querying a combinatorial synthesis library that includes a plurality of compounds, represents a plurality of reaction types, where each reaction type is mapped to a plurality of reactants, and each reactant is mapped to a plurality of synthons accepts a query in the form of a single graph into a molecular encoder model, thereby obtaining a query vector. The query vector is input into a reaction query generator model, thereby obtaining a first reaction type and a first plurality of reactants. A synthon is determined for each reactant by inputting the reactant into a synthon query generator model. Thus, a set of synthons is determined, each corresponding to a reactant among the first plurality of reactants. A molecular structure in the combinatorial synthesis library is identified that includes the set of synthons arranged according to synthesis rules associated with the first reaction type.
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