Applying Molecular Descriptors

The table shows a number of representative descriptor types (there are many more) that can be used to define chemical spaces. Each descriptor adds a dimension (with discrete or continuous value ranges) to the chemical space representation (e.g., selection of 18 descriptors defines an 18-dimensional space). Axes of chemical space are orthogonal only if the applied molecular descriptors are uncorrelated (which is, in practice, hardly ever the case). 

The authors together with the other members of the Milano Chemometrics and QSAR Research Group of the University of Milano-Bicocca (MUan, Italy) activated in 2007 a web site dedicated to molecular descriptors (http //www.moleculardescrip-tors.eu). This web site aims at promoting information exchange among all the scientists who propose new molecular descriptors and/or apply molecular descriptors in their research. 

---