Finding natural products

Is there a tool in the ChemAxon suite that can be used to identify natural product-like compounds in a database?

Mike

Hi Mike,

Please define "natural product-like compounds".

Zsolt

Hi Zsolt,

As in

1. 
   

   Natural Product-likeness Score and Its Application for Prioritization of Compound Libraries

   
   
   Peter Ertl,Silvio Roggo, and, and Ansgar Schuffenhauer
   
   
   Journal of Chemical Information and Modeling
   
   2008
   48
   (1),
   68-74
   
   
   
   
   

Regards,

Mike

Dear Mike,

Chemaxon's Chemical Terms (CT) language is used to formulate chemical expressions
including e.g., property predictions, ring and distance based topological functions, and
other electronical, steric and structural functions. Chemical Terms expressions
can be used in various ChemAxon applications including JChem Base, JChem
Cartridge, Instant JChem, Reactor, Screen, etc., or from command line using the
"evaluate" tool.

The Chemical Terms Evaluator
is designed to evaluate mathematical expressions on molecules using built-in
chemical and general purpose functions. It is also possible to add your individual
set of configurations defined by CT functions to this built-in set of
calculations.

For example, the definition of lead-likeness is:

(mass() <= 450)&&


(logD("7.4") >= -4) && (logD("7.4") <= 4)&&


(ringCount() <= 4) &&


(rotatableBondCount() <= 10) &&


(donorCount() <= 5) &&


(acceptorCount() <= 8)

The full list of available CT functions can be found here: http://www.chemaxon.com/marvin/help/chemicalterms/EvaluatorFunctions.html

Read more about Chemical Terms: http://www.chemaxon.com/chemterms.html

ChemAxon has also the Screen software suite, which provides tools for
pharmacophore analysis, screening and selectivity optimizations.  

http://www.chemaxon.com/jchem/doc/user/Screen.html

Regards,

Viktoria