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Everything about Substructure search
Method of finding chemicals in a database
Substructure search (SSS) is a method to retrieve from a database only those chemicals matching a pattern of atoms and bonds which a user specifies. It is an application of graph theory, specifically subgraph matching in which the query is a hydrogen-depleted molecular graph. The mathematical foundations for the method were laid in the 1870s, when it was suggested that chemical structure drawings were equivalent to graphs with atoms as vertices and bonds as edges. SSS is now a standard part of cheminformatics and is widely used by pharmaceutical chemists in drug discovery. Wikipedia →
🧭 Start here: a 6-step reading path
- Read the overview: Substructure searchA 5-minute orientation
- Skim a recent paper: Railway track substructure: Recent research and future directionsInfluential work since 2022
- Pick up a classic book: Mathematical structures for computer scienceThe most-reprinted book on the subject
- Read the landmark paper: Jet Substructure as a New Higgs-Search Channel at the Large Hadron ColliderCited 806 times
- Go sideways: Chemical databaseA closely related topic
- Go sideways: Chemical similarityA closely related topic
📖 Definitions
No dictionary entry for this exact phrase.
🗂️ The subject at a glance
🏆 Landmark papers (most cited)
Jet Substructure as a New Higgs-Search Channel at the Large Hadron Collider
Substructure search procedures for macromolecular structures
Property Graph vs RDF Triple Store: A Comparison on Glycan Substructure Search
DARC substructure search system: a new approach to chemical information
Substructure Search by Set Reduction
Systematic benchmark of substructure search in molecular graphs - From Ullmann to VF2
Efficient Heuristics for Maximum Common Substructure Search
Chemical Substructure Search in SQL
🆕 Influential since 2022
Railway track substructure: Recent research and future directions
Fast Substructure Search in Combinatorial Library Spaces
BigSMARTS: A Topologically Aware Query Language and Substructure Search Algorithm for Polymer Chemical Structures
An ALMA Search for Substructure and Fragmentation in Starless Cores in Orion B North
Design of small molecules for CDK-2 inhibition in colorectal cancer based on substructure search
📚 Books worth reading
Mathematical structures for computer scienceJudith L. Gersting · 1982
Exploring animal social networksDarren P. Croft · 2008
Advancing Methods for Biomolecular CrystallographyRandy Read · 2013- 📕Substructure searching of computer-readable CAS 8CI chemical nomenclature filesAmerican Chemical Society Chemical Abstracts Service, American Chemical Society · 1973
- 📕Advances in Jet Substructure at the LHCRoman Kogler · 2021
- 📕A search for structureCyril Stanley Smith · 1981
Particle dark matterGianfranco Bertone · 2009
Algorithms + data structures=programsNiklaus Wirth · 1976
Ranked by number of editions on Open Library, a rough measure of how lasting a book is.
🔗 Related topics
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- SMILES arbitrary target specification SMILES arbitrary target specification (SMARTS) is a language for specifying substructural patterns in molecules. The SMARTS line notation is expressive…
- Cheminformatics Cheminformatics (also known as chemoinformatics) refers to the use of physical chemistry theory with computer and information science techniques—so called…
- Chemical graph generator A chemical graph generator is a software package to generate computer representations of chemical structures adhering to certain boundary conditions. The…
- ISIS/Draw ISIS/Draw was a chemical structure drawing program developed by MDL Information Systems. It introduced a number of file formats for the storage of chemical…
- LiSiCA LiSiCA (Ligand Similarity using Clique Algorithm) is a ligand-based virtual screening software that searches for 2D and 3D similarities between a reference…