Niharika Gokhale, Sanjay Jain
QSAR studies of a set of thiosemicarbazone derivatives have been performed in present investigation, showing inhibitory activity against ribonucleotide reductase, with multiple linear regressions (MLR) analysis and Support vector machine (SVM). Four relevant descriptors calculated are identified as LOGP values. Their relationship with biological activity IC50 have provided structural insights in interpretation of results. Internal validations of QSAR models have been achieved using R2CV (LOO), PRESS, SDEP and Y-Scrambling.
