Predicting ADME properties in silico: methods and models.
Unfavourable absorption, distribution, metabolism and elimination (ADME) properties have been identified as a major cause of failure for candidate molecules in drug development. Consequently, there is increasing interest in the early prediction of ADME properties, with the objective of increasing the success rate of compounds reaching development. This review explores in silico approaches and selected published models for predicting ADME properties from chemical structure alone. In particular, we provide a comparison of methods based on pattern recognition to identify correlations between molecular descriptors and ADME properties, structural models based on classical molecular mechanics and quantum mechanical techniques for modelling chemical reactions.
Butina
Darko
D
ArQule (UK), 127 Science Park, Milton Road, CB46DG Cambridge, UK.
Segall
Matthew D
MD
Frankcombe
Katrina
K
D003198:Computer Simulation; D055808:Drug Discovery / Q000379:methods*; D008954:Models, Biological; D010363:Pattern Recognition, Automated / Q000379:methods*; D010599:Pharmacokinetics; D021281:Quantitative Structure-Activity Relationship; D013678:Technology, Pharmaceutical / Q000379:methods