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Re: Lipinski's rule [message #977 is a reply to message #975] Mon, 29 June 2020 09:19 Go to previous messageGo to previous message
nbehrnd is currently offline  nbehrnd
Messages: 224
Registered: June 2019
Senior Member
Your are right, this may achieved by addition of a new column from the menu Data -> Add
Calculated Values. This equally extends the scope of an earlier question by you, too.[1]

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")

index.php?t=getfile&id=226&private=0

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

index.php?t=getfile&id=227&private=0


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

[Updated on: Mon, 29 June 2020 09:23]

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