APPLICATION OF ALTERNATING CONDITIONAL EXPECTATIONS METHOD TO QUANTITATIVE ELECTRONIC STRUCTURE-ACTIVITY-RELATIONSHIPS (QESAR)

The Alternating Conditional Expectations (ACE) algorithm for nonlinear dependence of cytotoxicity on atomic net charges evaluated on the bas is of semiempirical SCF-MO calculations has been applied to a series o f 28 quassinoids. The best ACE model found from investigating all poss ible subsets of electronic descriptors has shown that ACE is a useful tool in quantitative structure-activity relationship studies.