The emergence and rapid spread of multidrug-resistant bacteria strains are a public health concern. This emergence is caused by the overuse and misuse of antibiotics leading to the evolution of antibiotic-resistant strains. Nanoparticles (NPs) are objects with all three external dimensions in the nanoscale that varies from 1 to 100 nm. Research on NPs with enhanced antimicrobial activity as alternatives to antibiotics has grown due to the increased incidence of nosocomial and community acquired infections caused by pathogens. Machine learning (ML) tools have been used in the field of nanoinformatics with promising results. As a consequence of evident achievements on a wide range of predictive tasks, ML techniques are attracting significant interest across a variety of stakeholders. In this article, we present an ML tool that successfully predicts the antibacterial capacity of NPs while the model’s validation demonstrates encouraging results (R2 = 0.78). The data were compiled after a literature review of 60 articles and consist of key physico-chemical (p-chem) properties and experimental conditions (exposure variables and bacterial clustering) from in vitro studies. Following data homogenization and pre-processing, we trained various regression algorithms and we validated them using diverse performance metrics. Finally, an important attribute evaluation, which ranks the attributes that are most important in predicting the outcome, was performed. The attribute importance revealed that NP core size, the exposure dose, and the species of bacterium are key variables in predicting the antibacterial effect of NPs. This tool assists various stakeholders and scientists in predicting the antibacterial effects of NPs based on their p-chem properties and diverse exposure settings. This concept also aids the safe-by-design paradigm by incorporating functionality tools.
In this paper, we exhibit how to construct a template for capturing antimicrobial capacity data of nanomaterials or nanoenabled products. The template promotes the principles of making data scientifically findable, accessible, interoperable and reusable (FAIR), encouraging scientists to reuse it. The template construction roadmap entails the following steps: (1) recognize appropriate stakeholders, (2) allocate surveys to collect a general explanation of the data that will be created, (3) comprehend each stakeholder’s requirements, (4) cooperating and using straightforward communication with the participants for the selection of the minimum data requirement reporting and (5) template layout and ontological annotation. We provide an annotated template for capturing antimicrobial data, increasing their interoperability while populating it with real measurements as an example. By applying the roadmap or by utilizing the template portrayed herein, in the case of a safe-by-design nanoproject (Anticipating Safety Issues at the Design of Nano Product Development (ASINA)), data creators of antimicrobial assessments can store the data using the FAIR approach. Furthermore, data shepherds and scientists can skip the lengthy template generation process and speed up the community’s progress on the FAIR route.
Textile materials, due to their large surface area and moisture retention capacity, allow the growth of microorganisms, causing undesired effects on the textile and on the end-users. The textile industry employs nanomaterials (NMs)/composites and nanofibers to enhance textile features such as water/dirt-repellent, conductivity, antistatic properties, and enhanced antimicrobial properties. As a result, textiles with antimicrobial properties are an area of interest to both manufacturers and researchers. In this study, we present novel regression models that predict the antimicrobial activity of nano-textiles after several washes. Data were compiled following a literature review, and variables related to the final product, such as the experimental conditions of nano-coating (finishing technologies) and the type of fabric, the physicochemical (p-chem) properties of NMs, and exposure variables, were extracted manually. The random forest model successfully predicted the antimicrobial activity with encouraging results of up to 70% coefficient of determination. Attribute importance analysis revealed that the type of NM, shape, and method of application are the primary features affecting the antimicrobial capacity prediction. This tool helps scientists to predict the antimicrobial activity of nano-textiles based on p-chem properties and experimental conditions. In addition, the tool can be a helpful part of a wider framework, such as the prediction of products functionality embedded into a safe by design paradigm, where products’ toxicity is minimized, and functionality is maximized.
Reactive oxygen species (ROS) are compounds that readily transform into free radicals. Excessive exposure to ROS depletes antioxidant enzymes that protect cells, leading to oxidative stress and cellular damage. Nanomaterials (NMs) exhibit free radical scavenging efficiency representing a potential solution for oxidative stress-induced disorders. This study aims to demonstrate the application of machine learning (ML) algorithms for predicting the antioxidant efficiency of NMs. We manually compiled a comprehensive dataset based on a literature review of 62 in vitro studies. We extracted NMs’ physico-chemical (P-chem) properties, the NMs’ synthesis technique and various experimental conditions as input features to predict the antioxidant efficiency measured by a 2,2-diphenyl-1-picrylhydrazyl (DPPH) assay. Following data pre-processing, various regression models were trained and validated. The random forest model showed the highest predictive performance reaching an R2 = 0.83. The attribute importance analysis revealed that the NM’s type, core-size and dosage are the most important attributes influencing the prediction. Our findings corroborate with those of the prior research landscape regarding the importance of P-chem characteristics. This study expands the application of ML in the nano-domain beyond safety-related outcomes by capturing the functional performance. Accordingly, this study has two objectives: (1) to develop a model to forecast the antioxidant efficiency of NMs to complement conventional in vitro assays and (2) to underline the lack of a comprehensive database and the scarcity of relevant data and/or data management practices in the nanotechnology field, especially with regards to functionality assessments.
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