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Recent advances in the prediction of blood–brain partitioning from molecular structure

Authors

  • Mario Lobell,

    Corresponding author
    1. British Biotech Pharmaceuticals, Watlington Road, Oxford OX4 6LY, United Kingdom
    Current affiliation:
    1. OSI Pharmaceuticals, Watlington Road, Oxford OX4 6LT, United Kingdom.
    • British Biotech Pharmaceuticals, Watlington Road, Oxford OX4 6LY, United Kingdom. Telephone: +44-1865-871216; Fax: +44-1865-871279
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  • László Molnár,

    1. Computer Assisted Drug Discovery, Gedeon Richter Ltd, PO Box 27, H-1475 Budapest, Hungary
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  • György M. Keserü

    1. Computer Assisted Drug Discovery, Gedeon Richter Ltd, PO Box 27, H-1475 Budapest, Hungary
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Abstract

The widely distributed software tools Cerius2 and ACD/log D Suite have been used to develop a new method for the prediction of the ratio of concentrations of a drug in the brain and blood (BB,quantified as log BB) from structure. The performances of all known blood–brain partitioning prediction methods are compared to give an up-to-date account on their accuracy, limitations, and usefulness. It is demonstrated that the new log BB prediction method is superior to other methods with regard to low-to-medium throughput log BB prediction, whereas the C2-ADME log BB two-dimensional (2D) method seems to offer the best compromise between speed and accuracy for ultra-high throughput processing of large compound databases for log BB prediction. © 2003 Wiley-Liss, Inc. and the American Pharmaceutical Association J Pharm Sci 92:360–370, 2003

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