Quantitative structure-activity relationship studies of antimalarial compounds from their calculated mathematical descriptors.

S C Basak, D Mills, D M Hawkins, A K Bhattacharjee

University of Minnesota Duluth, Natural Resources Research Institute, Duluth, MN, USA. sbasak@nrri.umn.edu

SAR and QSAR in environmental research 2010 Jan 1

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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.

Citation

S C Basak, D Mills, D M Hawkins, A K Bhattacharjee. Quantitative structure-activity relationship studies of antimalarial compounds from their calculated mathematical descriptors. SAR and QSAR in environmental research. 2010 Jan 1;21(1):103-25