Computer-aided toxicology

Figure 1.2 General scheme for a computer-aided toxicological prediction method (as developed from Figure 1.1).

M.-P. Mingeot-Ledercq, A. Van Schepdael, R. Brasseur, R. Busson, H. J. Vanderhaeghe, P. J. Claes, and P. M. Tulkens,/. Med. Chem., 34,1476 (1991). New Derivatives of Kanamycin B Obtained by Modifications and Substitutions in Position 6". In Vitro and Computer-Aided Toxicological Evaluation with Respect to Interactions with Phosphatidylinositol. 

It is possible to identify a variety of applications for computer-aided toxicology in regulatory frameworks [9,10] ... 

Based on the expertise from toxicology and/or prediction of biotransformation products by computer-aided molecular modelling, an educated guess can be made on possible metabolites of a particular parent drag. This information can be apphed for the synthesis and a target-oriented detection strategy. 

Quantitative structure-activity relationship (QSAR) dates back to the nineteenth century and is a computer-based tool that attempts to correlate variations in structural or molecular properties of compounds with their biological activities. These physicochemical descriptors, which include parameters to account for hydrophobicity, topology, electronic properties, and steric effects, are determined empirically or, more recently, by computational methods. The premise is that the structure of a chemical determines the physiochemical properties and reactivities that underlie its biological and toxicological properties. Being able to predict potential adverse effects not only aids in the designed development of new chemicals but also reduces the need for animal testing. It may ultimately or potentially lead to better... 

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