Lausanne, Switzerland, March 5 - 9, 2000.
LogP 2000 - The second LogP Symposium

ACD Approaches for Phys-Chem Data Prediction

Alanas Petrauskas and Eduard Kolovanov

ACD has developed algorithms for calculating various physico-chemical properties based on a combination of three different approaches.

First, additive-constitutive increments for fragments and inter-fragmental interactions are derived (similar to Hansch and Leo approach). Second, missing fragmental increments are estimated using atomic increments (similar to Suzuki-Kudo or Ghose-Crippen approaches). Third, missing increments for inter-fragmental interactions are estimated using empirical parameters similar to substituent electronic constants (Hammett approach).

Such a combination of three different approaches has been successfully used in algorithms fer calculating LogP, pKa, LogD and boiling points.

Recently it has been also tested for calculating Abraham's solvation parameters of H-bonding (alpha and beta) and selected biochemical properties (inhibition of HIV-1 Protease and Viral Replication). In the latter case additive increments are dependant on geometrical fragment's positioning, but this can be overcome by introduction of only few additional constants.

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