COSMO-RS predictions of logP in the SAMPL7 blind challenge

Warnau, J; Wichmann, K; Reinisch, J

Warnau, J (corresponding author), Dassault Syst Deutschland GmbH, Imbacher Weg 46, D-51379 Leverkusen, Germany.

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2021; 35 (7): 813

Abstract

We applied the COSMO-RS method to predict the partition coefficient logP between water and 1-octanol for 22 small drug like molecules within the frame......

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