A wide range of mathematical descriptors that can be calculated without the use of any other experimental data except molecular structure were used to develop models to predict binary (+/-) antimalarial activity of a set of 86 4(1H)-quinolones in two strains of parasite: D6 and TM90-C2B (chloroquine and atovaquone susceptible). The quantitative structure-activity relationship for each strain was of high quality and showed good ability in predicting activity versus inactivity when applied to a data set containing well-known antimalarial drugs.
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- Antimalarial activity
- Mathematical descriptors
- NADH:ubiquinone oxidoreductase
- Plasmodium falciparum
- Quantitative structure-activity relationship (QSAR)