Journal
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
Volume 19, Issue 7, Pages 465-481Publisher
SPRINGER
DOI: 10.1007/s10822-005-9001-7
Keywords
ADME; blood-brain barrier; CNS; in silico; QSAR
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A series of bagged recursive partitioning models for log(BB) is presented. Using a LGO-CV, three sets of physical property descriptors are evaluated and found to have Q(2) values of 0.51 (CPSA), 0.53 (Ro5x) and 0.53 (MOE). Extrapolating these models to Pfizer chemical space is difficult due to P-glycoprotein (P-gp) mediated efflux. Low correlation coefficients for this test set are improved (R-2 stop=0.39) when compounds known to be P-gp substrates or statistical extrapolations are removed. The use of simple linear models for specific chemical series is also found to improve the correlation over a limited chemical space.
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