Statistical Validation of QSAR Results

Wold, Svante; Eriksson, Lennart; Clementi, Sérgio

doi:10.1002/9783527615452.ch5

Cited by 339 publications

(287 citation statements)

References 45 publications

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“…Generally, VIP values greater than 1 considered influential factors in PLS regression models (Wold, 2008;Azizan et al, 2012). In this study, the authors determined the driving sensory attributes as VIP values of 1 or above in t1 and t2 (Table 5) as well as the position in the correlation map (Figure 3).…”

Section: Driving Sensory Attributesmentioning

confidence: 99%

Influence of Rice Varieties on Sensory Profile and Consumer Acceptance for Frozen-cooked Rice

Kwak

Jeong

Kim

2015

Emir. J. Food Agric

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Section: Driving Sensory Attributesmentioning

confidence: 99%

Influence of Rice Varieties on Sensory Profile and Consumer Acceptance for Frozen-cooked Rice

Kwak

Jeong

Kim

2015

Emir. J. Food Agric

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“…This process was carried out 10 times on 10 unique independent subsets. 23 Finally, the calculation of percentages of global good classification (accuracy), sensibility, specificity (also known as ''hit rate''), false positive rate (also known as ''false alarm rate''), and Matthews correlation coefficient (C) in the training and test (predicting) sets permitted the assessment of the model. 24 …”

Section: Data Analysis and Processing: Linear Discriminant Analysismentioning

confidence: 99%

New Antitrichomonal Drug-like Chemicals Selected by Bond (Edge)-Based TOMOCOMD-CARDD Descriptors

Meneses‐Marcel¹,

Rivera-Borroto²,

Marrero-Ponce³

et al. 2008

SLAS Discovery

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Bond-based quadratic indices, new TOMOCOMD-CARDD molecular descriptors, and linear discriminant analysis (LDA) were used to discover novel lead trichomonacidals. The obtained LDA-based quantitative structure-activity relationships (QSAR) models, using nonstochastic and stochastic indices, were able to classify correctly 87.91% (87.50%) and 89.01% (84.38%) of the chemicals in training (test) sets, respectively. They showed large Matthews correlation coefficients of 0.75 (0.71) and 0.78 (0.65) for the training (test) sets, correspondingly. Later, both models were applied to the virtual screening of 21 chemicals to find new lead antitrichomonal agents. Predictions agreed with experimental results to a great extent because a correct classification for both models of 95.24% (20 of 21) of the chemicals was obtained. Of the 21 compounds that were screened and synthesized, 2 molecules (chemicals G-1, UC-245) showed high to moderate cytocidal activity at the concentration of 10 mg/ml, another 2 compounds (G-0 and CRIS-148) showed high cytocidal activity only at the concentration of 100 mg/ml, and the remaining chemicals (from CRIS-105 to CRIS-153, except CRIS-148) were inactive at these assayed concentrations. Finally, the best candidate, G-1 (cytocidal activity of 100% at 10 mg/ml) was in vivo assayed in ovariectomized Wistar rats achieving promising results as a trichomonacidal drug-like compound. (Journal of Biomolecular Screening 2008:785-794).

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“…34 The cross-validated correlation coefficient (r 2 cv >0.5) values obtained for the best QSAR models indicated their reliability in predicting the antimicrobial activity of different substituted anilides. In case of B.subtilis the r 2 cv value is less than 0.5 which appears that the developed model is an invalid one.…”

Section: Resultsmentioning

confidence: 99%

Synthesis, antimicrobial and QSAR studies of substituted anilides

Narasimhan¹,

Narang²,

Judge³

et al. 2007

Arkivoc

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A series of substituted anilides were synthesized and tested in vitro for antibacterial activity against Gram positive B. subtilis, S. aureus and Gram negative E.coli and as well as for antifungal activity against C. albicans and A. niger. The compounds having a nitro group showed better activity among different substituted anilides. QSAR investigation with linear regression analysis was applied to find correlation between various physicochemical parameters and antimicrobial activity. The QSAR results showed that antibacterial as well as antifungal activity could be modeled using molecular connectivity indices (

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Statistical Validation of QSAR Results

Cited by 339 publications

References 45 publications

Influence of Rice Varieties on Sensory Profile and Consumer Acceptance for Frozen-cooked Rice

Influence of Rice Varieties on Sensory Profile and Consumer Acceptance for Frozen-cooked Rice

New Antitrichomonal Drug-like Chemicals Selected by Bond (Edge)-Based TOMOCOMD-CARDD Descriptors

Synthesis, antimicrobial and QSAR studies of substituted anilides

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