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Uncovering abnormal changes in logP after fluorination using molecular dynamics simulations

Kai Liu1,2, Hironori Kokubo3,4

  • 1Medicinal Chemistry Research Laboratories, Pharmaceutical Research Division, Takeda Pharmaceutical Company Limited, 26-1, Muraoka-Higashi 2-chome, Fujisawa, Kanagawa, 251-8555, Japan.

Journal of Computer-Aided Molecular Design
|January 4, 2019
PubMed

Keywords:
FluorinationMolecular dynamicsSolvation free energy calculationlogP

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