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Re: fragments [message #534 is a reply to message #531]

Tue, 16 April 2019 16:19

thomas
Messages: 742
Registered: June 2014

Senior Member

The drug score does not use fragments. It is a mathematical equation combining other properties.
The druglikeness, however, uses >5000 substructures. Everyone has an associated druglikeness contribution value, some positiv, some negativ, which were derived from the frequency these fragments occur in commercial drugs or organic chemicals. I attach a text file, which when opened from DataWarrior shows the chemical structures and the contributions of these fragments.

Attachment: druglikenessFragments.txt
(Size: 158.46KB, Downloaded 1787 times)

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[Message index]

		fragments By: pc419714@ohio.edu on Thu, 11 April 2019 19:34
		Re: fragments By: thomas on Sun, 14 April 2019 22:10
		Re: fragments By: pc419714@ohio.edu on Mon, 15 April 2019 22:10
		Re: fragments By: thomas on Tue, 16 April 2019 16:19
		Re: fragments By: pc419714@ohio.edu on Tue, 16 April 2019 22:56
		Re: fragments By: Max marine on Sun, 29 December 2019 09:21

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