Computational chemistry approaches for understanding how structure determines properties

Abstract

The establishment of quantitative relationships between numerous molecular properties and chemical structures is now of great importance to society in understanding and improving environmental, medicinal and technological aspects of life. Quantitative structure-activity (property) relationships (QSA(P)R) relate physical, chemical, physico-chemical, technological and biological properties of compounds to their structure. A major factor driving the widespread use of QSP(A)R models is the rational estimation of properties of new compounds, without first synthesizing and testing them. Some of our recent findings in the field are briefly discussed below. © 2009 Verlag der Zeitschrift für Naturforschung, Tübingen.