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. 2021 Aug 30;26(17):5253.
doi: 10.3390/molecules26175253.

Congenericity of Claimed Compounds in Patent Applications

Maria J Falaguera  1   2   3 , Jordi Mestres  1   2   3
Affiliations

Congenericity of Claimed Compounds in Patent Applications

Maria J Falaguera et al. Molecules. .

Abstract

A method is presented to analyze quantitatively the degree of congenericity of claimed compounds in patent applications. The approach successfully differentiates patents exemplified with highly congeneric compounds of a structurally compact and well defined chemical series from patents containing a more diverse set of compounds around a more vaguely described patent claim. An application to 750 common patents available in SureChEMBL, SureChEMBLccs and ChEMBL is presented and the congenericity of patent compounds in those different sources discussed.

Keywords: ChEMBL; SureChEMBL; SureChEMBLccs; chemical series; patent compounds; similarity analysis.

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Figures

Figure 1
Figure 1
Centroid (a) and all pairwise (b) similarity distributions for the set of exemplified molecules in SureChEMBLccs patent US-8598357. Additionally, included (a) is a sample of chemical structures with their SCHEMBL identifiers and similarity values (in parenthesis). The extent and mode are indicated, respectively, by vertically dashed and solid lines.
Figure 2
Figure 2
Centroid (a) and all pairwise (b) similarity distributions for the set of molecules exemplified in SureChEMBLccs patent US-8586617. Additionally, included (a) is a sample of chemical structures with their SCHEMBL identifiers and similarity values (in parenthesis). The extent and mode are indicated, respectively, by vertically dashed and solid lines.
Figure 3
Figure 3
Centroid (a) and all pairwise (b) similarity distributions for the set of molecules exemplified in SureChEMBLccs patent US-8962608. Additionally, included (a) is a sample of chemical structures with their SCHEMBL identifiers and similarity values (in parenthesis). The extent and mode are indicated, respectively, by vertically dashed and solid lines.
Figure 4
Figure 4
Pairwise correlations between the four descriptors obtained from centroid similarity distributions of 851 patents. The correlation coefficient (r2) is provided on top of each graph.
Figure 5
Figure 5
Centroid similarity distributions for four patents with almost identical density values. The mode and the extent are indicated, respectively, by vertically solid and dashed lines.
Figure 6
Figure 6
Principal Component Analysis of 750 patents based on the corresponding molecules available in ChEMBL (white triangles), SureChEMBLccs (dark grey circles) and SureChEMBL (light grey circles). PC1 and PC2 describe 75% and 23% of the total variance, respectively.
Figure 7
Figure 7
Congenericity Score (CScore) distributions for the same 750 patents in SureChEMBL, SureChEMBLccs and ChEMBL.
See this image and copyright information in PMC

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