EVA - A NEW THEORETICALLY BASED MOLECULAR DESCRIPTOR FOR USE IN QSAR QSPR ANALYSIS/

A new descriptor of molecular structure, EVA, for use in the derivatio n of robustly predictive QSAR relationships is described. It is based on theoretically derived normal coordinate frequencies, and has been u sed extensively and successfully in proprietary chemical discovery pro grammes within Shell Research. As a result of informal dissemination o f the methodology, it is now being used successfully in related areas such as pharmaceutical drug discovery. Much of the experimental data u sed in development remain proprietary, and are not available for publi cation. This paper describes the method and illustrates its applicatio n to the calculation of nonproprietary data, log P-ow, in both explana tory and predictive modes. It will be followed by other publications i llustrating its application to a range of data derived from biological systems.