The Rule of 5 got its name from the cutoff values for each of the four parameters
that define the potential of a drug candidate for good absorption: all of these
values are close to five or a multiple of five. The original definition, given by
Christopher A. Lipinski, says that poor absorption (or permeation) is more
likely when: the molecule has more than 5 H-bond donors and more than
10 H-bond acceptors, its molecular weight is over 500, and its LogP is over 5.
In addition to the four rules defined by Lipinski, the extended rule of five takes rotatable bond counts into account. This implementation considers a rotatable bond count greater than ten as rule violation.
Veber et al. (2002). Molecular properties that influence the oral bioavailability of drug candidates. Journal of Medicinal Chemistry, 45(12), 2615–23.
You want to see the source code for this node? Click the following button and we’ll use our super-powers to find it for you.
To use this node in KNIME, install the extension KNIME-CDK from the below update site following our NodePit Product and Node Installation Guide:
A zipped version of the software site can be downloaded here.
Do you have feedback, questions, comments about NodePit, want to support this platform, or want your own nodes or workflows listed here as well? Do you think, the search results could be improved or something is missing? Then please get in touch! Alternatively, you can send us an email to firstname.lastname@example.org, follow @NodePit on Twitter, or chat on Gitter!
Please note that this is only about NodePit. We do not provide general support for KNIME — please use the KNIME forums instead.