I am trying to filter a commercial database taking into account the corresponding values used to
select lead-like compounds. These values are taken from a paper by Hann and Oprea (Current Opinion in Chemical Biology 2004,
8:255–263). MW < 460, -4 < clogP < 4.2, log Sw > -5, number of rotable bonds < 10, number of rings < 4, H donors < 5 and H acceptors < 9.
Has anyone filtered any database with these values? and most important, how could I calculate log Sw?
I have been searching for this value in Marvinsketch parameters as well as InstantJChem and I have not found it.
Thanks a lot!!!!
Additional information Marvin sketch version 5.3.0 running on a Mac OS 10.6.3
See Adding a chemical terms field in Instant JChem manual, and Chemical Terms Language Reference.
Example Chemical Terms expression (Lead-likeness):
(mass() <= 450) &&
(logD("7.4") >= -4) && (logD("7.4") <= 4) &&
(ringCount() <= 4) &&
(rotatableBondCount() <= 10) &&
(donorCount() <= 5) &&
(acceptorCount() <= 8)
Modify it as you wish. Unfortunately we do not have solubility predictor yet, so there is no Chemical Terms function for calculating "log Sw".
I hope this helps,
Thanks a lot Zsolt!
I have used this Chemical Terms expression (Lead-likeness) but I have found two difficulties:
The first one is that I have not been able to find the bibliography where these parameters are referenced.
And the second one, I have not found the relationship between the log Sw and the log D, is there any correlation
It is the first time I have to apply this filter and I am learning about!
Thanks for all your help!!!!
Please could you help me?
I would like to know how could I apply Log D instead of Log Sw! Is there any relationship between?
I don't think that such kind of relation exist.
You can use logSw as an independent variable of a given function "F1( mw, logP ,logSw,...)".
Or alternatively you can use logD as an indepndent variable of another given function "F2(mw, logP, logD,...)".