AI Article Synopsis
- The text discusses the encoding and searching of Markush structures, which are complex chemical structures often overlooked in recent literature.
- It presents a new general language and algorithms for effectively encoding and searching these structures, highlighting their importance in chemoinformatics.
- Three practical applications of this system are provided: facilitating Free-Wilson analyses, detecting controlled substances in large molecular databases, and searching extensive databases of virtual compounds.
Article Abstract
The encoding and searching of generic chemical structures, so-called Markush structures, have received little attention in the literature of late. The ability to encode and search these complex entities is of use in various branches of chemoinformatics. We describe a general language for encoding Markush structures and algorithms for searching them and give three examples of the utility of such a system: development of general Free-Wilson analyses of chemical series, detection of controlled substances within a large database of molecular structures, and searching of large databases of virtual compounds.
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| http://dx.doi.org/10.1021/ci3000387 | DOI Listing |
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