QSAR of antimycobacterial activity of benzoxazoles by optimal SMILES-based descriptors

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. tuberculo...

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Bibliographic Details
Published in:Medicinal chemistry research 2017-12, Vol.26 (12), p.3203-3208
Main Authors: Nesměrák, Karel, Toropov, Andrey A., Toropova, Alla P., Ertan-Bolelli, Tugba, Yildiz, Ilkay
Format: Article
Language:English
Subjects:
Biochemistry
Biomedical and Life Sciences
Biomedicine
Cell Biology
Drug resistance
Mathematical models
Original Research
Pharmacology/Toxicology
Statistical analysis
Structure-activity relationships
Tuberculosis
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Summary: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.
ISSN:1054-2523
1554-8120
DOI:10.1007/s00044-017-2013-8