A blind SAMPL6 challenge: insight into the octanol-water partition coefficients of drug-like molecules via a DFT approach
Author:
Publisher
Springer Science and Business Media LLC
Subject
Physical and Theoretical Chemistry,Computer Science Applications,Drug Discovery
Link
http://link.springer.com/content/pdf/10.1007/s10822-020-00284-3.pdf
Reference43 articles.
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3. Tehrany EA, Fournier F, Desobry S (2004) Simple method to calculate octanol-water partition coefficient of organic compounds. J Food Eng 64:315–320. https://doi.org/10.1016/j.jfoodeng.2003.10.015
4. Sangster J (1997) Octanol-water partition coefficients: fundamentals and physical chemistry. Eur J Med Chem 32:842. https://doi.org/10.1016/s0223-5234(97)82764-x
5. Kujawski J, Popielarska H, Myka A et al (2012) The log P parameter as a molecular descriptor in the computer-aided drug design – an overview. Comput Methods Sci Technol 18:81–88. https://doi.org/10.12921/cmst.2012.18.02.81-88
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