Iterative Widening Search for Chemical Compound Design
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Solution Overview
Problem
Current methods for designing chemical compounds are inefficient and time-consuming, often resulting in suboptimal solutions due to the vast number of possible compound structures, which can be difficult for humans to analyze manually, and have a low success rate in drug development.
Innovation Solution
A computer-implemented method and system that performs an iterative widening search for designing chemical compounds by determining alternative unconstrained structure portions based on defined conditions, using a tolerance function to account for acceptable differences and iteratively refining molecule structures, allowing for automated determination of suitable alternatives.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Productivity
If manual analysis of compound structures is used, then human expertise can be applied, but the process becomes time-consuming and inefficient
Solution Approach 1:
The patent replaces manual mechanical analysis with a computer-implemented automated search system. The system uses computational algorithms to perform iterative widening searches through chemical structure space, automatically evaluating compounds based on defined criteria without requiring manual human analysis of each structure.
Solution Approach 2:
The system enables self-service by allowing the computer to autonomously perform the compound design process. The automated search algorithm independently navigates the chemical structure space, evaluates candidates against specified constraints, and generates design recommendations without continuous human intervention, making the process self-sufficient and highly efficient.
2Adaptability or versatility
If the search space covers all possible compound structures, then comprehensive solutions can be found, but the complexity of analysis increases significantly
Solution Approach 1:
The patent segments the vast chemical structure search space into manageable portions using the iterative widening search approach. The search begins with constrained structure portions that must match specific criteria, then progressively expands to include increasingly broader structural variations. This segmentation allows comprehensive coverage while maintaining analytical tractability at each iteration level.
Solution Approach 2:
The search strategy is made dynamic through the iterative widening approach. The system adapts the search constraints and scope based on results from previous iterations, dynamically adjusting the balance between search coverage and analysis complexity. This dynamic adjustment allows the system to efficiently navigate the chemical space without being overwhelmed by its vast complexity.
3Reliability
If traditional design methods are used, then established procedures can be followed, but the success rate in drug development remains low
Solution Approach 1:
The patent implements feedback mechanisms where the automated search system continuously evaluates generated compounds against defined success criteria and drug development requirements. Results from each search iteration feed back into the system to refine and adjust the search parameters, enabling the system to learn from previous results and progressively improve the quality and success probability of generated compound designs.
Data Source
AI summary
Techniques facilitating iterative widening search for designing chemical compounds are provided. A computer-implemented method can comprise receiving, by a system operatively coupled to a processor, an indication of a constrained structure portion of a chemical compound and a first unconstrained structure portion of the chemical compound. The method can also comprise determining, by the system, a second unconstrained structure portion for the chemical compound based on a determination that the second unconstrained structure portion satisfies a defined condition related to a difference between the first unconstrained structure portion and the second unconstrained structure portion.