The index of ideality of correlation improves the predictive potential of models of the antioxidant activity of tripeptides from frog skin (Litoria rubella)

Peptidomics‐based identification of an antimicrobial peptide derived from goat milk fermented by Lactobacillus rhamnosus ( C25 )

“…The milk-isolated biologically active peptides play a vital role in human health, but their mechanism of action is still not very clear. Several studies have found that various animal and food sources of BAPs, such as milk and milk proteins, egg, fish, frogs, wheat, meat, and rapeseed, have immunomodulatory (Korhonen, 2009), antihypertensive (García-Tejedor et al, 2015;Iram et al, 2022;Singh et al, 2020;Solanki & Hati, 2018;Zhang et al, 2020), antioxidant (Panchal et al, 2020(Panchal et al, , 2021Toropova et al, 2021), antimicrobial (Abdel-Hamid et al, 2020;Abdou et al, 2007;Algboory & Muhialdin, 2021;Barroso et al, 2021;Benkerroum et al, 2010;Matin & Otani, 2002;Miao et al, 2016;Rahman et al, 2020;Sansi et al, 2022;Tang et al, 2015;Théolier et al, 2013) and antidiabetic properties (Lafarga et al, 2014). BAPs are mostly derived from casein and whey proteins (Tagliazucchi et al, 2018).…”

Does the accounting of the local symmetry fragments in SMILES improve the predictive potential of the QSPR-model for Henry's law constants?

“…Similar situations were observed in analogous computer experiments designed to develop models of other endpoints. 16,18,19 It seems reasonable to assess the results of this work as quite promising.…”

“…Nevertheless, this effect is more of an advantage than a disadvantage. 13,16,18,19 3. Results and discussion…”

Prediction of second-order rate constants of the sulfate radical anion with aromatic contaminants using the Monte Carlo technique

“…According to the third principle of the Organization for Economic Cooperation and Development (OECD), the applicability domain (AD) is an important criterion that should be included in any established QSPR model. [44][45][46] AD is utilized to specify whether the designed QSPR models have correct predictions or wrong predictions. Therefore, if the molecule falls within the AD of the created model, a prediction of the endpoint using the model is conceivable and if the molecule is out of the AD, a correct prediction of the endpoint becomes impossible.…”

“…The OECD principles of QSAR (quantitative structure-activity relationship) are a set of guidelines for the development and use of computational models that predict the biological activity of chemicals. [44][45][46] These models are useful for assessing the potential risks associated with exposure to chemicals and can be used to prioritize chemicals for further testing. The principles emphasize the importance of transparency, validation, and the use of high-quality data in developing QSAR models.…”