期刊
JOURNAL OF CHEMICAL INFORMATION AND MODELING
卷 50, 期 10, 页码 1872-1886出版社
AMER CHEMICAL SOC
DOI: 10.1021/ci100258p
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- Engineering and Physical Sciences Research Council
- GlaxoSmith Kline
- Alexander S. Onassis Public Benefit Foundation in Greece
- EPSRC [EP/E020410/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/E020410/1] Funding Source: researchfish
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.
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