Efficient Substructure Searching of Large Chemical Libraries

Agrafiotis, D. K., Lobanov, V. S., Shemanarev, M., Rassokhin, D. N., Izrailev, S., Jaeger, E. P., Alex, S., et al. (2011). Efficient Substructure Searching of Large Chemical Libraries: The ABCD Chemical Cartridge. Journal of Chemical Information and Modeling, 3113-3130.

Type

Journal article

Intellectual base

Primary research

Year

2011

DOI

10.1021/ci200413e

Link

https://doi.org/10.1021/ci200413e

Cited by

1 citation across 1 artifact.

Domain-specific

• Substructure Search
  • Agrafiotis and colleagues' chemical-cartridge implementation makes this division concrete: a pattern-mapping algorithm solves subgraph isomorphism, an indexing scheme accelerates large-library search, and database cost estimation integrates the operation with other SQL constraints.

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