Structure-activity relationships small molecule drug

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Structure-activity relationships are generally applied in the pharmaceutical sciences to drug molecules. The value of any structure-activity correlation is determined by the precision of the biological data. So it is with studies of the interaction of nonionic surfactants and biomembranes. Analysis of results is complicated by the difficulty in obtaining data in which one can discern small differences in the activity of closely related compounds, due to i) biological variability in tissues and animals, ii) potential differential metabolism of the surfactants in a homologous series (2), iii) kinetic and dynamic factors such as different rates of absorption of members of the surfactant homologous series (2) and iv) the typically biphasic concentration dependency of nonionic surfactant action (3 ). 

The idea that a small molecule, active with a particular target protein, is very likely to be active also with a sequence-related protein is by no means new. Over several decades medicinal chemists have acquired valuable experience as to how to systematically explore chemistry space around a given lead structure, how to establish structure-activity relationships, and how to use such knowledge for refining the selectivity profile of the drug candidate. Often, selectivity with a related protein can be achieved by relatively small modifications to the original small molecule s structure. 

The interest in the present pharmaceutical industry is very wide spanning the overall drug discovery sphere encompassing data related to small molecules, structure activity relationships, pre-clinical candidates, clinical candidates, launched drugs, biomarkers, toxic molecules, and other target protein inhibitors. While no single database could address all these areas, attempts were made to at least address them individually. We have developed databases... 

The drug target universe expands considerably if we expand our analysis to include biological targets for which medicinal chemists have developed small-molecule leads. Unlike the bioinformatics community which has developed a wealth of public databases to assemble and disseminate protein and genomic sequences, medicinal chemistry structure-activity relationship (SAR) data is... 

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