Sentence examples for between compound structure and from inspiring English sources
In addition, it may enable new ways of knowledge discovery for example by extracting relationships between compound structure and its properties, traditionally known as structure-activity relationships (SAR) or structure property relationships (SPR).
SAR data show a clear relationship between compound structure and selectivity between the two rhomboids (Tables 1 and S3).
Gene expression changes are highly dependent on biological conditions; hence, we examined the correlations between compound structure and gene expression under different biological conditions.
In addition to the biological conditions, the properties of the compounds themselves obviously will affect the correlations between compound structure and gene expression.
The calculated model not only elucidates the relationship between compound structures and biological activities but, more importantly, facilitates design of new Hsp90 inhibitors with calculated antiproliferative activity.
This allowed them to compute drug-induced changes in a pseudo-ECG, based purely on projections between compound structure data and historical information on IKr and IKs block by similar compounds.
Relationships identified from these screens have been supported by chemical knowledge about the compounds, suggesting that a rational relationship may exist between compound structure, mechanism of action, and determinants of cell toxicity as assessed by gene expression pattern [ 11, 15- 19].
Visualization can be vital to examine the dataset for possible interdependencies between compound structures, compound features, and endpoint values.
DOI: http://dx.doi.org/10.7554/eLife.07777.006 10.7554/eLiFigure77.007 Figure 3 figure supplement 1. Discrepancy between organic compound structures and the transcription inhibitor activity of commercial compounds.
In practical terms, PGM thereby helps us to understand complex relationships between the compound structures and cell line features and enables the estimation of the bioactivity for (novel) compounds on (novel) cell lines (Fig. 1a).
However, our tests also indicated that the dissimilarities between compound structures can only be preserved reliably with large D values of at least 100.
