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"Automated high throughput pKa and distribution coefficient ..."

Matthew N. Bahr et al. (2021)

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DOI: 10.1007/S10822-021-00427-0

access: closed

type: Journal Article

metadata version: 2022-10-02

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Matthew N. Bahr, Aakankschit Nandkeolyar, John K. Kenna, Neysa Nevins, Luigi Da Vià, Mehtap Isik, John D. Chodera, David L. Mobley:
Automated high throughput pK_a and distribution coefficient measurements of pharmaceutical compounds for the SAMPL8 blind prediction challenge. J. Comput. Aided Mol. Des. 35(11): 1141-1155 (2021)

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