What question did this study set out to answer?

To evaluate algorithmic techniques for determining three-dimensional structural similarity across databases of chemical molecules and macromolecular protein structures.

November 1, 1992Journal of Chemical Information and Computer Sciences

Similarity searching in databases of three-dimensional molecules and macromolecules

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To evaluate algorithmic techniques for determining three-dimensional structural similarity across databases of chemical molecules and macromolecular protein structures.
Compared four algorithmic methods for measuring 3-D structural similarity from interatomic distance matrices, identifying an atom-mapping technique based on geometrically related 3-D volumes.
Implemented atom mapping using sequential execution on a UNIX workstation alongside massively-parallel processing on an AMT Distributed Array Processor.
Applied a maximal common subgraph isomorphism algorithm using graph-based tertiary protein structure representations to screen the Brookhaven Protein Data Bank for NAD-binding folds.
Atom mapping performed most effectively among the four methods, facilitating calculation of diverse intermolecular similarity coefficients including physicochemical properties.
Massively-parallel processing using the AMT Distributed Array Processor achieved a substantial performance increase compared to the sequential UNIX workstation implementation.
Maximal common subgraph isomorphism successfully identified macromolecular structural motifs, demonstrated via detection of the NAD-binding fold.

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Implication

Computational study demonstrates efficient 3-D molecular similarity searching using atom mapping and subgraph isomorphism, indicating high performance for database screening.

Cite This Study

Artymiuk et al. (1992) studied this question.

synapsesocial.com/papers/6a7035122163a0a01bc46cdf https://doi.org/10.1021/ci00010a007

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Implication

Computational study demonstrates efficient 3-D molecular similarity searching using atom mapping and subgraph isomorphism, indicating high performance for database screening.

Similarity searching in databases of three-dimensional molecules and macromolecules

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Discussion

Implication

Cite This Study

Similarity searching in databases of three-dimensional molecules and macromolecules

Key Points

Discussion

Implication

Cite This Study

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