MOLECULAR REFERENCE (MOLREF) - A NEW TOOL IN QUANTITATIVE STRUCTURE-ACTIVITY-RELATIONSHIPS (QSAR)

Alsberg, B., 1990. Molecular reference (MOLREF): A new tool in quantitative structure-activity relationships (QSAR). Chemometrics and Intelligent Laboratory Systems, 8: 173-181. A method (MOLREF) is described that compares the structures of any number of test molecules with a reference molecule in a quantitative structure-activity relationship (QSAR) study. The molecules are represented as vectors where each vector component is associated with an atom in the reference molecule. The components in the vectors are the coordinates to the nearest neighbor from atom i in the reference molecule to atom k in a test molecule (in a comparable space); each of these vectors are then represented as rows in the X-matrix. Another matrix (the Y-matrix) contains global attributes associated with every molecule (e.g. receptor affinity or toxicity). The relation between the X-and Y-matrix is analyzed with the partial least squares regression (PLS) algorithm. A data set containing substituted phenols and their toxicity to Daphnia magna is used to demonstrate the use of MOLREF. © 1990.