Papadatos, G, Alkarouri, M., Gillet, V.J., Willett, P., Kadirkamanathan, V., Luscombe, C.N., Bravi, G., Richmond, N.J., Pickett, S.D., Hussain, J., Pritchard, J.M., Cooper, A.W. J. and Macdonald, S.J. F. (2010) Lead optimization using matched molecular pairs: inclusion of contextual information for enhanced prediction of hERG inhibition, solubility, and lipophilicity. Journal of Chemical Information and Modeling, 50 (10). p. 1872. ISSN 1549-9596
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.
|Institution:||The University of Sheffield|
|Academic Units:||The University of Sheffield > Faculty of Social Sciences (Sheffield) > Information School (Sheffield)|
|Depositing User:||Miss Anthea Tucker|
|Date Deposited:||01 Jun 2011 10:02|
|Last Modified:||01 Jun 2011 10:02|
|Publisher:||American Chemical Society|