mattodd
commented
7 years ago Very interesting, Ed. For me this says that we can aim for low logP compounds without worrying that potency will necessarily suffer.
On 10 March 2017 at 13:30, edwintse notifications@github.com wrote:
When making new Series 4 compounds, we have been aiming at keeping cLogP values of <3.5 to help with solubility while maintaining high potency. The Master List was triaged by removing all non Series 4 compounds and any intermediate compounds. The final compounds without potency data were removed and remaining compounds had their potencies averaged. Upon correlating average potencies and calculated cLogP values from DataWarrior, it appears that there isn't really any trend.
[image: screen shot 2017-03-10 at 1 17 07 pm] https://cloud.githubusercontent.com/assets/18062981/23779323/e70cd55a-0593-11e7-95d5-0c55ea5e1108.png
- The active compounds appear to be contained within a circular quadrant
- A number of the most potency compounds have cLogP values ranging from 2 to 4.5
- Inactive compounds are mainly grouped around cLogP values of 1.5 and 3.5
DataWarrior file: cLogP vs potency.zip https://github.com/OpenSourceMalaria/OSM_To_Do_List/files/832826/cLogP.vs.potency.dwar.zip
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MFernflower
When making new Series 4 compounds, we have been aiming at keeping cLogP values of <3.5 to help with solubility while maintaining high potency. The Master List was triaged by removing all non Series 4 compounds and any intermediate compounds. The final compounds without potency data were removed and remaining compounds had their potencies averaged. Upon correlating average potencies and calculated cLogP values from DataWarrior, it appears that there isn't really any trend.
DataWarrior file: cLogP vs potency.zip