The application of conformationally dependent measures of size and polarity to characterize beyond rule-of-5 (Ro5) space for passive permeation was investigated. Specifically, radius of gyration, an alternative to molecular weight, and three-dimensional polar surface area and the generalized Born/surface area dehydration free energy, alternatives to hydrogen-bond donor and acceptor counts, were computed on models of the permeating conformations of over 35 000 molecules. The resulting guidelines for size and polarity, described by the 3D properties, should aid the design of Ro5 violators with passive permeability.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/ci300010y | DOI Listing |
Publication Analysis
Top Keywords
characterize rule-of-5
8
space passive
8
passive permeation
8
size polarity
8
properties characterize
4
rule-of-5 property
4
property space
4
permeation application
4
application conformationally
4
conformationally dependent
4
Similar Publications
Want AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!