2016
DOI: 10.1039/c6gc01058j
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Probabilistic diagram for designing chemicals with reduced potency to incur cytotoxicity

Abstract: A probabilistic diagram presenting the complete solution in the variable space to guide safer chemical design against cytotoxicity.

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Cited by 12 publications
(22 citation statements)
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“…34 Detailed assay descriptions have been published in our previous work. 11 Cytotoxicity at concentrations above 100 μM would not be observed from the current laboratory results. Therefore, we are strictly modeling "cytotoxicity below 100 μM".…”
Section: ■ Methodscontrasting
confidence: 57%
See 1 more Smart Citation
“…34 Detailed assay descriptions have been published in our previous work. 11 Cytotoxicity at concentrations above 100 μM would not be observed from the current laboratory results. Therefore, we are strictly modeling "cytotoxicity below 100 μM".…”
Section: ■ Methodscontrasting
confidence: 57%
“…72 Assessment Diagram. From the Naive Bayesian model (eq 7), we arrived at the sustainability assessment diagram (Figure 5) by following a procedure described in our earlier publication 11 (log odds ratio between the nontoxic vs toxic chemicals are shown in S.I. Figure S2).…”
Section: ■ Results and Discussionmentioning
confidence: 99%
“…This study's logistic model is a sigmoid function that has been used to interpolate S-shaped data distributions for studies on topics such as tumor growth, 47 toxicity and cytotoxicity, [48][49][50] biodegradability, 51 catalysis, 52 microbial growth, 53 biotechnological processes, 54 and food-texture evolution. 55 In this work, the logistic regression model suggests that, for high substrate/enzyme ratios, the course of BC's enzymatic hydrolysis stays in a silent phase for the first approximately 6-8 h, contrary to what was observed for the mixtures richest in enzymes (i.e., the 1:1 and 2:1 mixtures).…”
Section: Turbidity and Hydrolysis Kinetic Analysesmentioning
confidence: 99%
“…The right panel is the design diagram for reducing the likelihood of causing cytotoxicity. 33 Given the high concordance between cytotoxicity and NRF2-ARE activation, one would expect to observe a degree of similarity between the two diagrams. However, its should be kept in mind that the concordance matrix ( Table 2) possesses non-zero off-diagonal elements.…”
Section: Probabilistic Design Diagrammentioning
confidence: 99%
“…Therefore, a correlation is expected to exist between NRF2-ARE pathway perturbation and cytotoxicity. For the purpose of comparison, the NRF2-ARE and cytotoxicity assay results 33 are summarized in Table 2. There is an 82% concordance between the two assays, among which 30% of chemicals cause positive responses in both assays.…”
Section: Nrf2-are Pathway and Cytotoxicitymentioning
confidence: 99%