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Prediction of the n-Octanol/Water Partition Coefficient, logP, Using a Combination of Semiempirical MO-Calculations and a Neural Network

✍ Scribed by Andreas Breindl; Bernd Beck; Timothy Clark; Robert C. Glen


Publisher
Springer-Verlag
Year
1997
Tongue
English
Weight
460 KB
Volume
3
Category
Article
ISSN
1610-2940

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## Abstract A genetic algorithm‐based artificial neural network model has been developed for the accurate prediction of the blood–brain barrier partitioning (in log__BB__ scale) of chemicals. A data set of 123 log__BB__ (115 old molecules and 8 new molecules) of a diverse set of chemicals was chose