| Re: Functionality request: MPO score [message #1516 is a reply to message #1082] |
Mon, 21 February 2022 13:30   |
timritchie
Messages: 15
Registered: February 2015
Location: St Albans, UK
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Junior Member |
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Hi,
If it's of use, I have created a formula in DataWarrior that calculates the BBB Score using the methodology from the original published article.
One has to enter or paste values for 'Aromatic Rings', 'Non-H Atoms', 'Molweight', 'H-Acceptors', 'H-Donors', 'Polar Surface Area', and 'pKa', and then update the formula and re-calculate the score.
Regards,
Tim Ritchie.
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Attachment: BBBScore.png
(Size: 67.43KB, Downloaded 994 times)
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