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     ...Dataset Profile

Dataset Used in the CSBBB  Modeling Process

All calculated logBB values were generated using CSBBB, and were based on the 2D drug structure. Blood-brain barrier partitioning data came from 11 sources (1-11), where the testing protocol used an IV mode to administer compounds to rats. 109 neutral compounds were selected of which 99% were drug-like in terms of Lipinski’s rule of fives. 

( see CSpKa Dataset Profile for an explination of the, "Rule of Fives" )

(1) R. C. Young (1988) J. Med. Chem. 31, 656;  (2) M. H. Abraham (1994) J. Pharm. Sci. 83, 1257;  (3) T. Salminem (1997) J. Pharm. Biomed. Anal. 15, 469;  (4) D. E. Clark (1999) J. Pharm. Sci. 83, 815;  (5) J. M. Luco (1999) J. Chem. Inf. Comput. Sci. 39, 396;  (6) M. Yazdanian (1998) J Pharm. Sci. 87, 306;  (7) N. H. Grieg (1995) in New Concepts of a Blood Brain Barier, Plenum: New York, 251;  (8) J. H. Lin (1994) J. Pharmacol. Exptl. Therapeut. 271, 1217;  (9) F. Lombardo  (1996)J. Med. Chem. 39, 4750;  (10) K. Van Belle (1995) J. Pharmacol. Exptl. Therapeut.272, 1217;  (11) J. A. D. Calder (1994) Drug Design Discovery11, 259.

CSBBB  Compound Profile

A compound profile of the CSBBB training set is given below. 

CSBBB validation results on these compounds can be found at CSBBB  Experimental.

CSBBB  Representative Compounds

Follow the link below to a set of 23 representative compounds of the 109 used in the development of CSBBB.  Each structure is given along with a comparison of known experimental values and their predicted logBB.