1.
J Chem Inf Model
; 46(4): 1598-603, 2006.
Artigo
em Inglês
| MEDLINE
| ID: mdl-16859291
RESUMO
A new strategy for the calculation of n-octanol/water partition coefficients is presented. Log P calculations of unknown chemicals are based on their closest structural analogues from a database of molecules with known experimental log P values. The contribution of the differing molecular parts is then estimated from a compilation of fragment contributions. Such a strategy is found to be superior to conventional group contribution methods and promises an overall enhancement of the prediction's accuracy.