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sampl6-physicochemical-properties

SAMPL6 physicochemical property prediction challenge (logD, pKa and solubility)

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83mo ago

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Remove PH-Metric log P. 4. paper from repo.
00193f5MehtapIsik83mo ago
Rerun type III analysis 20190913.
389a954MehtapIsik83mo ago
pKa type I analysis update and logP predictions.
6afcd1bMehtapIsik84mo ago
Add molecular statistics calculation to type I pKa analysis.
0e33671MehtapIsik88mo ago
Better plots for descriptor-MAE correlation analysis.
91830a5MehtapIsik88mo ago

Add 2D depiction of extra logP molecules.

2aa92a3MehtapIsik88mo ago

pKa analysis of descriptor correlation, 4aminoquinazoline series, and extra logP experimental data for logP reference calculations.

d1fff4cMehtapIsik88mo ago

Correlation analysis of molecular MAE vs molecular descriptors.

a32cacfMehtapIsik89mo ago

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