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Molecular modelling techniques in environmental research

Urniaż R. D., Rutkowska E., Jastrzębski J. P., Książek P., Rudnicka K.

Environmental Biotechnology

2013

Vol. 9, No. 2

39--51

Over the last few decades significant increase in computational methods (in silico) was annotated. Novel methods have been developed and applied for hypothesis improvement and testing in regions of industrial, pharmaceutical and environmental research. The term in silico methods include variety of approaches. Considerable attention has been attracted to databases, data analysis tools, quantitative structure-activity relationships (QSAR), pharmacophore models, molecular docking and dynamics, pharmacokinetics and other molecular modelling techniques. In silico methods are often accompanied by experimental data, both to create the model and to test it. Such models are frequently used in the discovery and optimization of novel molecules with expected affinity to a target, the estimation of absorption, distribution, metabolism, excretion and toxicity properties as well as physicochemical characterization. The review summarizes briefly the applications of most common molecular modelling techniques and evaluates their application in environmental research. Additionally, this study considers computer aided methods as potential and complex tools that may serve as valuable partnership with wet-lab experiments and may provide a rational aid to minimize the cost and time of research.