Predicting ADME properties in silico: methods and models.

Darko Butina; Matthew D Segall; Katrina Frankcombe

doi:10.1016/s1359-6446(02)02288-2

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Predicting ADME properties in silico: methods and models.

Darko Butina·Matthew D Segall·Katrina Frankcombe

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Abstract

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.

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Computer Simulation Drug Discovery Models, Biological Pattern Recognition, Automated Pharmacokinetics Quantitative Structure-Activity Relationship Technology, Pharmaceutical Journal Article Review

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Darko Butina, Matthew D Segall, Katrina Frankcombe. 2002-06-01. Predicting ADME properties in silico: methods and models.. https://doi.org/10.1016/s1359-6446(02)02288-2

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