QSAR of antimycobacterial activity of benzoxazoles by optimal SMILES-based descriptors
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The CORAL software based on the optimal descriptors calculated with simplified molecular input-line entry system was used to build up quantitatively structure-activity relationship for the minimal inhibition concentrations against (i) Mycobacterium tuberculosis H37RV ATCC 27294 and (ii) M. tuberculosis drug resistant clinical isolate. The predictive potential of these models has been checked up with three random splits into the training, calibration, and validation sets. Although all models are quantitative, it has been found that splitting have apparent influence on the statistical quality of these models. Thus, the thesis “QSAR is a random event” is confirmed in this work.
KeywordsQSAR Antimycobacterial activity Benzoxazoles CORAL software SMILES
A.A.T. and A.P.T thank the project LIFE-COMBASE contract (LIFE15 ENV/ES/000416) for financial support. I.Y. and T.E.-B. thank the Research Fund of Ankara University (Grant No: 12B3336002) for the financial support.
Compliance with ethical standards
Conflict of interest
The authors declare that they have no competing interests.
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