Structural Search Using ChemAxon Tools

presentation · 11 years ago
by Szabolcs Csepregi (ChemAxon)
JChem Base

Structural searching techniques are invaluable tools in all cheminformatics systems including but not limited to rational drug design, compound registration systems and laboratory information management systems.

JChem, one of ChemAxon's major suites of programs, provides a very rich set of features related to structural searches. These features are demonstrated by examples. Covered topics are: substructure, exact, superstructure, MCS (maximum common substructure) and similarity searching. Reaction and R-group searches (including R-logic) are also available, which are complemented by a rich set of query features. SMARTS and query features of the MDL formats are supported.

The database components of JChem are also described: JChem Base and JChem Cartridge for Oracle. An example of a fast MCS-based clustering is also presented.

Finally the recently developed descriptive Chemical Terms Language is demonstrated by powerful structural searches.