Solutions White Papers
Download DocumentModeling Blood-Brain Barrier Partitioning Using Topological Structure Descriptors
Kimberly Rose, Lowell H. Hall, L. Mark Hall
Department of Chemistry, Eastern Nazarene College, Quincy, MA 02170
and
Lemont B. Kier
Department of Medicinal Chemistry, School of Pharmacy, Virginia Commonwealth University, Richmond, VA 23298
Development of a QSAR model for drug blood-brain barrier partitioning is a challenging problem, approached in this study with the use of topological molecular structure representation. A QSAR model is developed for in vivo blood-brain partitioning data treated as the logarithm of the blood-brain concentration ratio. Further, a clustering of the data on the structure descriptors reveals the relationship between structure and the logBB values.
Plot of calculated logBB values (QSAR model, eq. 4) versus observed logBB for the blood-brain barrier partitioning data set.
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