Property PredictionThere is a wide variety of chemical properties which may be estimated, predicted or calculated by empirical, semi-empirical or theoretical methods; the recent excellent handbook by Todeschini and Consonni [1], for example, lists over 3,100 separate chemical descriptors. What is the purpose behind the calculation of these properties and why is there such a large number? The major application of calculated chemical properties is in drug design (see our QSAR page) and the reason for the variety is that there is still no general agreement on what constitutes a "good" set of descriptors.
Chemical properties may also be calculated, however, because of their importance in their own right. Knowledge of properties such as solubility and pKa are useful for the assessment of how compounds may behave in different environments. Nowadays, a number of complex "resultant" properties are calculated in order to predict the likely behaviour of compounds in terms of Adsorption, Distribution, Metabolism and Excretion (ADME) with increasing efforts being made to predict Toxicity in various systems. Examples of these complex properties are:
In addition to modelling the behaviour of compounds in the body there is an increasing awareness of the importance of the interaction of chemicals with the environment. A recent book [2] provides a practical guide to the development, evaluation and use of models of the toxic and environmental effects of compounds (see our books page).
[1] Todeschini, R. and Consonni, V. Handbook of Molecular Descriptors. Wiley-VCH, Mannheim, 2000.
[2] M. Cronin and D.J. Livingstone (Eds). Predicting Chemical Toxicity and Fate. CRC Press, Boca Raton, FL, 2004.
