| Re: Free Wilson Analysis [message #1876 is a reply to message #1873] |
Sat, 18 March 2023 18:25   |
thomas
Messages: 736
Registered: June 2014
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Senior Member |
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Hi Angus,
this cannot be done currently, but it is not the first time to here the request. I may consider...
A way would be (similar to automatic SAR) determining core fragents, e.g. Murcko, and then for all molecules with matching core fragments analyse changing substituents. Then create a result table with these columns:
1 - core fragment with R1,r2,... for every chaging substituent position
2 - substituent position (R1 or R2 or ...)
3 - Structure of substituent at this position
4 - mean contribution of this substituent at this position to activity
5 - count of this substituent found at this position
6 - StdDev of constribution value (this substituent at this position)
Is it this that you have in mind?
Thomas
[Updated on: Sat, 18 March 2023 18:25] Report message to a moderator |
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