The Alternating Conditional Expectations (ACE) algorithm for nonlinear dependence of cytotoxicity... more The Alternating Conditional Expectations (ACE) algorithm for nonlinear dependence of cytotoxicity on atomic net charges evaluated on the basis of semiempirical SCF-MO calculations has been applied to a series of 28 quassinoids. The best ACE model found from investigating all possible subsets of electronic descriptors has shown that ACE is a useful tool in quantitative structure-activity relationship studies.
Linear models for quantitative electronic structure-activity relationships (QSAR) of mef oquine-t... more Linear models for quantitative electronic structure-activity relationships (QSAR) of mef oquine-type antima aria) drugs have been evaluated on the basis of CNDO/2 molecular orbital calculations. The results indicate that mef oquines could interact via two active sites in a similar mechanism, as proposed for primaquine and chloroquine drugs.
The Alternating Conditional Expectations (ACE) algorithm for nonlinear dependence of cytotoxicity... more The Alternating Conditional Expectations (ACE) algorithm for nonlinear dependence of cytotoxicity on atomic net charges evaluated on the basis of semiempirical SCF-MO calculations has been applied to a series of 28 quassinoids. The best ACE model found from investigating all possible subsets of electronic descriptors has shown that ACE is a useful tool in quantitative structure-activity relationship studies.
Linear models for quantitative electronic structure-activity relationships (QSAR) of mef oquine-t... more Linear models for quantitative electronic structure-activity relationships (QSAR) of mef oquine-type antima aria) drugs have been evaluated on the basis of CNDO/2 molecular orbital calculations. The results indicate that mef oquines could interact via two active sites in a similar mechanism, as proposed for primaquine and chloroquine drugs.
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