Drug score [message #36] |
Thu, 15 January 2015 00:14 ![Go to next message Go to next message](/forum/theme/myThemeWithHFCSS/images/down.png) |
plonacyrydwan
Messages: 1 Registered: January 2015
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Junior Member |
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How can I calculate overall drug score in DataWarrior? In OSIRIS it is not a problem, but there I can not find anywhere this option.
Best regards
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Re: Drug score [message #41 is a reply to message #36] |
Thu, 29 January 2015 21:10 ![Go to previous message Go to previous message](/forum/theme/myThemeWithHFCSS/images/up.png) ![Go to next message Go to next message](/forum/theme/myThemeWithHFCSS/images/down.png) |
thomas
Messages: 693 Registered: June 2014
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Senior Member |
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DataWarrior does not directly calculate the drugscore as the Property Explorer did.
You can calculate the drugscore with a formula after calculating the properties that
the drugscore is composed of.
I have created a macro file that does everything for you and attached it to this message.
I suggest that you download and save it in your 'Macro' folder of your DataWarrior
installation, which usually would be on Windows here:
c:\Program Files (x86)\DataWarrior\Macro\
If there is no Macro folder, you have to create one. If you work on Linux or the Macintosh,
then it works analogously. Once the dwam file is in the Macro-folder and after starting
DataWarrior you find in its Macro-menu under Run-Macro 'Calculate Properties'.
When you select that, DataWarrior calculates all needed properties and afterwards from
them the DrugScore.
For that to work, you need the current version 4.1.0.
Kind regards,
Thomas
[Updated on: Thu, 29 January 2015 21:19] Report message to a moderator
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Re: Drug score [message #182 is a reply to message #41] |
Fri, 17 June 2016 02:07 ![Go to previous message Go to previous message](/forum/theme/myThemeWithHFCSS/images/up.png) ![Go to next message Go to next message](/forum/theme/myThemeWithHFCSS/images/down.png) |
dalafave
Messages: 1 Registered: June 2016 Location: New Jersey
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Junior Member |
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Hi Thomas,
Thank you for creating the macro for DataWarrior, Calculate Properties. It helped me a great deal. I'd like to cite it in my paper. What would the proper citation be? Thanks!
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Re: Drug score [message #1108 is a reply to message #1103] |
Thu, 05 November 2020 13:29 ![Go to previous message Go to previous message](/forum/theme/myThemeWithHFCSS/images/up.png) |
thomas
Messages: 693 Registered: June 2014
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Senior Member |
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Dear Sergio,
the contribution factor for the druglikeness part is: *(1-0.5/(1+exp(Druglikeness))).
Thus, if druglikeness increases, then the sum (1+...) grows, 0.5/sum gets smaller and 1-0.5/sum grows towards 1.
Currently, I don't see a problem here. Do you refer to a different formula?
Best wishes, Thomas
[Updated on: Thu, 05 November 2020 13:29] Report message to a moderator
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