Interpolation Schemes in QSAR

The interplay between Quantitative Structure-Activity Relationships (QSARs) and partial order ranking appears as an advantageous method to assess and prioritize chemical substances, e.g., due to their potential environmental hazard taking several parameters simultaneously into account. Especially the application of so-called ‘noise-deficient’ descriptors is emphasized in order to eliminate the natural fluctuation of experimental as well as simple QSAR derived data. Further partial order ranking appears as an attractive alternative to conventional QSAR methods that typically rely on the application of stochastic methods. The latter use of partial order ranking may be applicable both to direct QSARs as well to solving inverse QSAR problems. The present chapter summarizes the various types of interplay between of partial order ranking and QSAR modelling.