Analysis of pharmacological data

Analysis of pharmacology data and the prediction of adverse drug reactions and off-target effects from chemical structure. ChemMedChem, 2, 861-873. 

Bender, A., Scheiber, J., Glick, M., Davies, J. W., Azzaoui, K., Hamon, J., Urban, L., Whitebread, S., and Jenkins, J. L. (2007) Analysis of pharmacology data and the prediction of adverse drug reactions and off-target effects from chemical structure. ChemMedChem 2, 861-873. 

Bioinformatics can be broadly described as the application of information technology to the field of molecular biology. It aims to solve practical problems arising from the management and analysis of biological data, such as natural products with pharmacological or biological activities. 

The quality of data was such that even differences in activity between identical compounds supplied by different vendors sufficient to cause them to be misclassified using less rigorous assays could be noted. For example, resveratrol would be identified as active at 2.3 i.M in one sample but inactive in the other, when a 50% threshold is used. The authors suggest that qHTS shifts the analysis of screening data from a statistical to a pharmacological... 

Maes, F.W. 1984. Problems with linear regression analysis of pharmacological and biochemical data. J. Theor. Biol. Ill 817-819. 

Care should be exercised when attempting to interpret in vivo pharmacological data in terms of specific chemical—biological interactions for a series of asymmetric compounds, particularly when this interaction is the only parameter considered in the analysis (10). It is important to recognize that the observed difference in activity between optical antipodes is not simply a result of the association of the compound with an enzyme or receptor target. Enantiomers differ in absorption rates across membranes, especially where active transport mechanisms are involved (11). They bind with different affinities to plasma proteins (12) and undergo alternative metaboHc and detoxification processes (13). This ultimately leads to one enantiomer being more available to produce a therapeutic effect. 

Fig. 37.6. PLS biplot obtained from the pharmacological data in Table 37.9, after log double-centering and analysis by two-block PLS [56]. Circles represent 17 reference neuroleptic compounds, squares denote tests. Areas of circles and squares are proportional to the potencies of the compounds and the sensitivities of the tests, respectively. Reproduced with permission of E.J. Kaijalainen.

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