1.
J Chem Inf Model
; 50(10): 1872-86, 2010 Oct 25.
Artigo
em Inglês
| MEDLINE
| ID: mdl-20873842
RESUMO
Previous studies of the analysis of molecular matched pairs (MMPs) have often assumed that the effect of a substructural transformation on a molecular property is independent of the context (i.e., the local structural environment in which that transformation occurs). Experiments with large sets of hERG, solubility, and lipophilicity data demonstrate that the inclusion of contextual information can enhance the predictive power of MMP analyses, with significant trends (both positive and negative) being identified that are not apparent when using conventional, context-independent approaches.