Predicting octanol/water partition coefficients using molecular simulation for the SAMPL7 challenge: comparing the use of neat and water saturated 1-octanol-Reference-Cited by-同舟云学术

Predicting octanol/water partition coefficients using molecular simulation for the SAMPL7 challenge: comparing the use of neat and water saturated 1-octanol

Published:2021-09-08 Issue:10 Volume:35 Page:1009-1024
ISSN:0920-654X
Container-title:Journal of Computer-Aided Molecular Design
language:en
Short-container-title:J Comput Aided Mol Des

Author:

Sabatino Spencer J.,Paluch Andrew S.^ORCID

Publisher

Springer Science and Business Media LLC

Subject

Physical and Theoretical Chemistry,Computer Science Applications,Drug Discovery

Link

https://link.springer.com/content/pdf/10.1007/s10822-021-00415-4.pdf

Reference95 articles.

1. OECD: Test No. 107: Partition Coefficient (n-octanol/water): Shake Flask Method (1995) https://doi.org/10.1787/9789264069626-en. https://www.oecd-ilibrary.org/content/publication/9789264069626-en

2. Sangster J (1989) Octanol-water partition coefficients of simple organic compounds. J Phys Chem Ref Data 18:1111–1227

3. Ouimet JA, Paluch AS (2020) Predicting octanol/water partition coefficients for the SAMPL6 challenge using the SM12, SM8, and SMD solvation models. J. Comput.-Aided Mol. Des 34:575–588

4. Leo A, Elkins CHD (1971) Partition coefficients and their uses. Chem. Rev. 71:525–616

5. Sangster J (1997) Octanol-water partition coefficients: fundamentals and physical chemistry. Wiley, Chichester, New York

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