calculation of lipinsky rules by cxcalc

Is it possible to calculate with cxcalc if a molecule follows Lipinsky rules like in IJC?


Thanks

Another command line application, the Chemical Terms Evaluator can be used for this; it evaluates Chemical Terms expressions. Evaluator is part of the Marvin Beans package, like cxcalc.





Example:

Code:

evaluate -e "mass() <= 500 && logP() <= 5 && donorCount() <= 5 && acceptorCount() <= 10" mol.sdf 1

Zsolt

and for evaluating "drug like":





(MW <= 500) &&


(logP <= 5) &&


(HBD <= 5) &&


(HBA <= 10)


'rotatable bonds <= 10) &&


(PSA() <= 140)








evaluate -e "mass() <= 500 && logP() <= 5 && donorCount() <= 5 && acceptorCount() <= 10 ...."

The correct expression is:

Code:

evaluate -e "mass() <= 500 && logP() <= 5 && donorCount() <= 5 && acceptorCount() <= 10 && rotatableBondCount() <= 10 && PSA() <= 140" mol.sdf

You can find the Chemical Terms functions in the Chemical Terms Reference Tables.





Zsolt