Prediction of intestinal absorption and blood-brain barrier penetration by computational methods

Comb Chem High Throughput Screen. 2001 Sep;4(6):477-96. doi: 10.2174/1386207013330850.


This review surveys the computational methods that have been developed with the aim of identifying drug candidates likely to fail later on the road to market. The specifications for such computational methods are outlined, including factors such as speed, interpretability, robustness and accuracy. Then, computational filters aimed at predicting "drug-likeness" in a general sense are discussed before methods for the prediction of more specific properties--intestinal absorption and blood-brain barrier penetration--are reviewed. Directions for future research are discussed and, in concluding, the impact of these methods on the drug discovery process, both now and in the future, is briefly considered.

Publication types

  • Review

MeSH terms

  • Animals
  • Blood-Brain Barrier*
  • Combinatorial Chemistry Techniques / methods*
  • Databases as Topic*
  • Drug Design*
  • Humans
  • Intestinal Absorption*
  • Pharmaceutical Preparations / metabolism*
  • Structure-Activity Relationship


  • Pharmaceutical Preparations