Probably it can be done using 'calcualated values']]>

Assuming you already have a table with the Lipinski criteria computed, you may then mark

the entries where simultaneously the molecular weight exceeds 500 g/mol and a number of

HAcceptors is greater than 10 by a test condition of

if(TotalMolweight > 500 && HAcceptors > 10, "reject", "admit")

And indeed, there are drugs which do not meet these screening criteria.

DW's manual describes in detail the syntax to apply here.[2] A minimal example .dwar

file is attached below, too.

[1] http://openmolecules.org/forum/index.php?t=msg&goto=817& amp; amp;#msg_817

[2] http://www.openmolecules.org/help/jep.html]]>

However, your equation considers only two parameters at a time while I want to have combination of any 2 parameters at a time (6 possible combinations). Based on your answer I came up with the following equation that takes care of all possible combinations of 2 parameters and it seems to work:

if(TotalMolweight > 500 && HAcceptors > 10 || TotalMolweight > 500 && HDonors > 5 || TotalMolweight > 500 && cLogP > 5 || HAcceptors > 10 && HDonors > 5 || HAcceptors > 10 && cLogP > 5 || cLogP > 5 && HDonors > 5, "reject", "admit")

]]>

you are correct, the answer provided by me only intended to serve a springboard / minimal

working example about using two parameters in one .AND. conditional. Thus the indication

of the manual page presenting the syntax in greater detail, including an .OR. clause to

expand the scope of the test beyond that example. I'm happy for you your derived, more

advanced scrutiny works for you, and for any future user who may see this as a as a source

of inspiration and reference.

Norwid]]>