Chemical Structure Search System Using 3D Landscape Visualization
Find Innovative SolutionsGenerate Solutions
Solution Overview
Problem
Current search tools are ineffective in grouping and organizing chemical structures based on similarity, particularly in databases containing information about chemical compounds, leading to poor conceptual matching and inconsistent results, as they rely on keyword matching and fail to effectively visualize or manage two and three-dimensional chemical structures.
Innovation Solution
A system and method that utilizes a database of chemical structures and public literature to identify and visualize related chemical structures by their similarity, using a 2D and 3D visualization tool called 'Chemscape' which arranges chemical structures based on similarity, providing a graphical representation and linking to relevant literature, including patent and regulatory information.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Measurement precision
If conventional search engines use keyword matching techniques, then search operations are simple and fast, but search accuracy and conceptual matching for chemical structures are poor and inconsistent
Solution Approach 1:
The patent introduces chemical structure visualization tools and semantic analysis components as intermediaries between the user query and the chemical database. These intermediaries transform keyword-based searches into structure-based queries, enabling accurate conceptual matching while maintaining system manageability through modular architecture
Solution Approach 2:
The search system combines multiple data types (chemical structures, keywords, semantic information, patent data, regulatory information) into a composite information space. This composite approach enables simultaneous keyword matching and structure-based searching, resolving the contradiction between simplicity and accuracy
2Reliability
If search tools group chemical structures using pre-defined text parameters, then text-based organization is achieved, but meaningful groupings of chemical structures based on structural similarity are not provided
Solution Approach 1:
The patent transitions from one-dimensional text-based grouping to multi-dimensional structure-based grouping by incorporating 2D chemical structure visualizations and 3D molecular conformational analysis. This dimensional expansion enables reliable structural similarity grouping while maintaining ease of operation through intuitive visual interfaces
Solution Approach 2:
The system changes the grouping parameters from text-based metadata to chemical structure parameters (molecular fingerprints, structural descriptors, physicochemical properties). This parameter transformation enables meaningful chemical structure grouping while automated similarity calculations maintain operational simplicity
3Productivity
If manual search and comparison of chemical structure information is performed, then some useful information can be obtained, but real-time updates and chemical structure groupings involving similar chemical structures are not provided
Solution Approach 1:
The patent implements preliminary indexing and pre-computation of chemical structure similarities, patent relationships, and regulatory information before user queries are submitted. This preliminary organization enables real-time retrieval and dynamic grouping of similar structures without requiring manual comparison during actual search operations
Solution Approach 2:
The system replaces manual mechanical search and comparison with automated computer-based algorithms for structure similarity calculation, pattern recognition, and information retrieval. This substitution enables real-time processing and dynamic grouping while reducing both search time and user effort
4Loss of information
If databases contain information in natural language without chemical structure organization, then information storage is simple, but search engines are unable to locate or group the most appropriate or relevant chemical structure content reliably
Solution Approach 1:
The patent segments chemical structure information into distinct organizational layers: molecular graphs, structural descriptors, semantic annotations, patent metadata, and regulatory data. This segmentation preserves chemical structure meaning while organizing data in a manner that enables reliable retrieval without overwhelming system complexity
Solution Approach 2:
The patent creates a universal chemical structure organization framework that serves multiple functions simultaneously: storage, retrieval, visualization, similarity searching, patent analysis, and regulatory compliance checking. This multi-functional approach preserves structural meaning while avoiding redundant organizational systems
Data Source
AI summary
Embodiments of the present disclosure relate to systems, methods, and apparatuses for using public information available from a variety of databases and Internet-based resources to obtain and group information to determine related chemical structures, undertake three-dimensional landscape analyses to access those related chemical structures and obtain other information about them including but not limited to patent data, patent family structures, litigation-related information, regulatory and marketing approval information, and other types of information that helps a user understand the medical, technical, and legal landscape associated with certain chemical structures of interest as well as related chemical structures. In addition, the embodiments provide a novel navigation paradigm of search results and content items so that the user can more intuitively and more efficiently get and manipulate information relating to chemical structures that are grouped based on their chemical similarities.