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2 papers
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M. Isık, D. Levorse, D. L. Mobley, T. Rhodes, J. D. Chodera
This paper presents a dataset of octanol-water log P values for 11 compounds from the SAMPL6 Part II Partition Coefficient Challenge and describes the experimental protocol used to measure them.
bioRxiv · Dec 2, 2019Biophysics
M. Isık, D. Levorse, A. S. Rustenburg, I. E. Ndukwe, H. Wang, X. Wang, M. Reibarkh, G. E. Martin, A. A. Makarov, D. L. Mobley, T. Rhodes, J. D. Chodera
The paper evaluates pKa prediction methods using a dataset of kinase inhibitor-like fragments measured by UV absorbance and NMR.
bioRxiv · Sep 25, 2018Biophysics