27 August - 1st September, 2000. Duesseldorf, Germany, 13th European Symposium on Quantitative Structure-Activity Relationships

Comparison of Neural Net and Combined Fragmental Methods: UltraLogP vs. ACD/LogP

Alanas Petrauskas, Eduard Kolovanov

Abstract

Critical comparison of the two LogP calculation methods is reported. Focus was made on systematic calculation errors in molecules with internal H-bonding, electronic interactions, long chains, unusual functional groups, tautomerism and ionization. Advantages and limitations of each method are demonstrated.

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