Services
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NanoXtract
NanoXtract is a unique online tool for the calculation of 18 image descriptors based on Transmission Electron Microscopy (TEM) images of nanomaterials.
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NInChI: InChI generation for NMs
This tool enables the generation of NInChI for a nanomaterial (NM) of preference, assuming that the NM is specified following the inside-to-outside structure approach.
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Nanotube construction tool
A tool for the digital construction of energy minimized nanotubes of single layer materials and calculation of their atomic descriptors powered by the Enalos Cloud Platform.
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Zeta-predict
The zeta-predict tool is an alternative method for the calculation of zeta potential based on a) electron microscopy images of colloidal dispersions produced by liquid cell and/or cryogenic electron microscopy, b) the DLVO theory, and c) atomistic force-fields.
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NanoConstruct: Nanoparticle construction tool
NanoConstruct is a toolbox for the digital reconstruction of energy minimized nanoparticles based on their CIF files and the calculation of their atomistic descriptors.
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Enhanced binding affinity prediction of small molecules to PPARγ
A robust deep learning model for the classification of a molecule as either a 'Strong' or 'Weak' binder, based on the binding affinity to the PPARγ homo sapiens structure.
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Read-across model for predicting the biological potency of novel PPARδ agonists
A read-across model for the prediction of the biological potency of novel peroxisome proliferator-activated receptor delta (PPARδ) agonists in human 293T cells co-transfected with Gal4-DBD using the luciferase transactivation process.
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Predicting PPARγ cytotoxicity of compounds through a synergistic consensus model
A synergistic consensus model for the prediction of small molecule binding affinity to PPARγ. The model is specifically designed for per- and polyfluoroalkyl substances (PFAS).
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ASCOT
ASCOT is a toolbox for the digital construction of energy minimized Ag, CuO and TiO2-cored nanoparticles and the calculation of their atomistic descriptors.
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SafeNanoScope: Ag-TiO2-CuO safety assessment powered by Enalos SABYDOMA Cloud Platform
This web-application hosts a random forest model for the prediction of the adverse effects class (against HepaRG cell line) of Ag, TiO2 and CuO nanoparticles (NPs) based on their properties in atomistic level.
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NanoSolveIT Tool for Hamaker constant calculation
A web tool for the calculation of Hamaker constant, a descriptor of the effect of the dispersion medium on the attraction of two nanoparticles.
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Ecotox read-across models
This web-service hosts two ecotox models that predict the toxicological effects on Daphnia Magna of freshly dispersed and 2-year aged nanomaterials.
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UANanoDock
UANanoDock is a web-based United Atom multiscale nano-docking tool for predicting protein adsorption onto nanoparticles at a selected pH (e.g., preferential protein orientation, adsorption energy, etc).
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Read-across model for the prediction of the molecules' water solubility property (logS)
This web-tool permits users to predict the compounds' (log-transformed) water solubility value based on their molecular structure.
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Read-across model for the prediction of molecules' bioconcentraiton factor (LogBCF)
This web-tool permits users to predict the molecules BCF value, a measure of the potential of a chemical to accumulate in the tissues of living organisms (particularly fish and other aquatic organisms).
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Safe-by-design tool for functionalised NMs
Two predictive QNAR/kNN models for the assessment of decorated multi-walled carbon nanotubes (MWCNTs) biological and toxicological profile.
- DIAGONAL Risk Management Tool
A risk managment model to support regulators, industries and other stakeholders on the selection of the best available approaches to reduce risk at source and mitigate the exposure at all stages of HARNs and multicomponent NMs life cycle.
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MS3bD zeta potential model
This web service provides the functionality to predict the zeta-potential in water of individual or a set of engineered nanomaterials based on physicochemical and molecular properties.
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Image nanodescriptors zeta-potential model
A kNN/read-across model for the prediction of nanomaterials (NMs) zeta-potential based on the NM type of core, main elongation and medium's pH value.
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Cytotoxicity prediction for MeOx NMs
The web service provides the functionality to predict the cytotoxicity on human bronchial epithelial and murine myeloid cell lines of metal oxide nanoparticles.
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RiskGONE in vitro dosimetry simulation
This web-service hosts the De Loid et al. multi-step in vitro dosimetry methodology to quantify delivered nanomaterials dose metrics as a function of time.
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Prediction of MNPs uptake in PaCa2 cells
This web service hosts a QNAR model that correlates the organic surface modifiers structural descriptors of metal-oxide nanoparticles (NPs) with the same core and the NPs cellular uptakes.
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Enalos QNAR iron oxide toxicity platform
This web-service hosts a fully validated predictive model which generates toxicity predictions for iron oxide nanoparticles based on a set of five properties.
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Facet cytotoxicity prediction for MeOx nanomaterials
This web tool is an implementation of a model predicting the toxicity of metal oxide nanomaterials towards bronchial epithelial, murine myeloid and E. coli cell lines.
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Nano Protein Corona model
A predictive QNAR model of the cellular association of surface-modified gold nanoparticles (NPs) based on the acquired protein corona fingerprint and the NPs physicochemical properties.
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SimpleBox4Nano: environmental fate
SimpleBox4nano simulates the environmental fate of chemicals as fluxes between a series of well-mixed boxes of air, water, sediment and soil on regional, continental and global spatial scales.
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NanoCommons risk assessment tool
This web application, hosted and implemented within Enalos Cloud Platform, estimates the risk of triggering AOP 173 (Lung Fibrosis) in mice due to exposure to 20nm TiO2 engineered nanoparticles.
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Nanomaterials occupational exposure simulation
This application is based on the aerosol dynamics particle population balance equation model and is used for estimating nanomaterials' concentration evolution over time in indoor spaces.
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IATA: integration of PBPK and occupational exposure
This web application enables the use of PBPK models for simulating the biodistribution of nanoparticles in humans as a result of exposure via the inhalation route.
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Nanomaterials lung exposure dose simulation
This model takes as input the evolution over time of the nanomaterials' concentration in an indoor space and computes its deposition dose in various human's respiratory regions.
- Uptake and bioaccumulation of nanomaterials models
A tool to model the uptake and bioaccumulation of nanomaterials in invertebrate organisms.
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In vivo nanoparticle delivery general model
A tool comprising of a compartmental kinetics model and the accompanying equations to describe the targeted delivery of nanomedicines in vivo.
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PBFTPK models
Application of physiologically based finite time pharmacokinetic (PBFTPK) models for the analysis of oral drug absorption phenomena, based on the concept of finite absorption time.
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RiskGONE Ethical Impact Assessment tools
The EIA stepwise analysis can be performed via a user-friendly tool to assess the relevance, severity and acceptance of nanomaterials ethical issues during manufacturing, use and waste processing.
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MouseTox: cytotoxicity prediction
The MouseTox web-service hosts a model that predicts the cytotoxic effects of small molecules to NIH/3T3 (mouse embryonic fibroblast) cells, based on calculated structural descriptors.
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TNF (specific NF-kB induction) prediction tool
This web-service hosts the Tumor Necrosis Factor TNFPubChem in silico model for the prediction of TNF (specific NF-kB Induction) activity of small molecules.
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Assessment of the inhibition of human K562 cell growth
The web-service hosts a consensus predictive model for the assessment of K562 inhibition. This model contributes to the identification of compounds that possibly have therapeutic action against β-thalassemia.
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Prediction of milk type
This web service hosts a validated model to predict the milk type (cow, goat, sheep) of various samples based on a series of milk properties.
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Prediction of metals’ mass loss in corrosion resistance tests
This web service hosts a validated Support Vector Machine regression model to predict the mass loss of metal compounds to measure sample’s corrosion resistance under the salt spray test.
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THALAMOSS platform for the prediction of HbF inducers
This web-service hosts a predictive model from the drug discovery perspective, targeting new HbF inducers to explore new therapies for thalassemia patients.
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THALAMOSS platform for chelation prediction outcome (thalassemia patients)
This web service hosts a validated model to predict the chelation outcome for thalassemia patients by applying clustering-based and machine-learning-based stratification techniques to a comprehensive clinical dataset from thalassemia patients.
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COMT ligand-based predictive model
This web service hosts a predictive consensus model to facilitate the design and virtual screening of novel potent small-molecule inhibitors of COMT (catechol-o-methyl transferase).
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Enalos TNF-a production inhibition
This web-service hosts a consensus in silico predictive model for the assessment of the ability of small molecules to inhibit the cytotoxic effect of the Tumor Necrosis Factor (TNF).
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BACE ligand-based predictive model
This web service hosts a robust, validated according to OECD principles ligand-based predictive model for beta-site APP-cleaving enzyme (BACE) inhibitory data.
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Biokinetics model
This tool is used for the prediction of the rate at which Nickel (Ni) is released from cardiovascular devices following implantation of the body, using the biokinetics model proposed by Saylor et al.
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SABYDOMA SbD evaluation tool
This application serves as a model for systematically evaluating the maturity of safety integration across the continuum of TRL stages.