Computed logP Methods

Common fragment-based methods

• alogP^1-3 atom types based on nearest neighbors
• xlogP⁴ atom types based on sybyl atom types
• flogP⁵ generalized fragments based on chemical intuition
• clogP⁶ algorithmic structure fragmentation

1. A. K. Ghose, G. M. Crippen, Atomic physicochemical parameters for three-dimensional-structure-directed quantitative structure-activity relationships. 2. Modeling dispersive and hydrophobic interactions, Journal of Chemical Information and Computer Sciences, 27(1), 21-35, 1987.
2. A. K. Ghose, A. Pritchett and G. M. Crippen, J. Comput. Chem., 9, 80-90, 1988.
3. S. A. Wildman and G. M. Crippen, J. Chem. Inf. Comput. Sci., 39, 868-873, 1999.
4. Renxiao Wang, Ying Fu, and Luhua Lai, A New Atom-Additive Method for Calculating Partition Coefficients, J. Chem. Inf. Comput. Sci. 1997, 37, 615-621
5. Matthew Clark, Generalized Fragment-Substructure Based Property Prediction Method, J. Chem. Inf. Model. 2005, 45, 30-38.
6. Leo, A. In Comprehensive Medicinal Chemistry; Hansch, C., Ed.; Pergamon: Oxford, 1990; Vol. 4, pp 295-319