Chemical Terms, a Language for Cheminformatics

presentation · 12 years ago
by Gy├Ârgy Pirok (ChemAxon)
Reactor Metabolizer Calculator Plugins (logP logD pKa etc...)

Flexibility and ease of use are important yet contradicting requirements in cheminformatics systems. Complex search criteria routinely used in database queries provide apparent examples. Beyond flexibility and ease of use efficient computability sets a third requirement.

To meet all these demands we have designed and developed Chemical Terms, a chemical computation language constituted of chemical functions (such as pKa, logP and many other chemical and structural calculations) and common mathematical and logical operators to combine these functions. The predefined set of functions can be extended using an open plug-in architecture.

Successful applications of the language including advanced search filters in chemical databases, virtual reaction design and pharmacophore perception are demonstrated. Future directions of the Chemical Terms language development will be discussed as well.