Using multiple QSAR models for screening or regulatory purposes is of paramount importance. Very often industry, regulators and researchers have their own chemoinformatic frameworks, with complex architecture and, indeed, QSAR stand-alone tools are left out of automated flows, or their inclusion is quite demanding.
We provide an answer to this issue, making available different solutions to let you use and integrate VEGA models in your workflows:
- VEGA REST API: a comprehensive set of Application Programming Interface (API) to be used via a REST interface, so that all VEGA QSAR models can be run in component-based architectures, both locally and in a network. The REST API engine is provided as a Docker container making its installation effortless. With this solution, all models can be easily used with a request containing the target molecule, getting back the full results for the desired models.
- VEGA CLI: the Command Line Interface (CLI) enables the possibility of fast batch processing of large datasets of compounds. The output, provided as plain text files or JSON files, can be easily processed or directly integrated in automated workflows.
Benefits:
- Streamline multiple models integration
- Platform independent
- Speed-up calculations
We constantly work on new solutions and updates, contact us to share your needs, we will be happy to work with you and develop the tailored solution for you.
Software Type
Customized solution for your specific architecture
There are currently available 95 single QSAR models, listed in the following table:
| No. | Section | Endpoint | Model |
| 1 | Human Toxicity | Mutagenicity (Ames test) | Mutagenicity (Ames test) model (CAESAR) |
| 2 | Human Toxicity | Mutagenicity (Ames test) | Mutagenicity (Ames test) model (ISS) |
| 3 | Human Toxicity | Mutagenicity (Ames test) | Mutagenicity (Ames test) model (SarPy-IRFMN) |
| 4 | Human Toxicity | Mutagenicity (Ames test) | Mutagenicity (Ames test) model (KNN-Read-Across) |
| 5 | Human Toxicity | Mutagenicity (Ames test) | Mutagenicity (Ames test) CONSENSUS model |
| 6 | Human Toxicity | Developmental toxicity | Developmental Toxicity model (CAESAR) |
| 7 | Human Toxicity | Developmental toxicity | Developmental/Reproductive Toxicity library (PG) |
| 8 | Human Toxicity | Carcinogenicity | Carcinogenicity model (CAESAR) |
| 9 | Human Toxicity | Carcinogenicity | Carcinogenicity model (ISS) |
| 10 | Human Toxicity | Carcinogenicity | Carcinogenicity model (IRFMN-ISSCAN-CGX) |
| 11 | Human Toxicity | Carcinogenicity | Carcinogenicity model (IRFMN-Antares) |
| 12 | Human Toxicity | Carcinogenicity | Carcinogenicity oral classification model (IRFMN) |
| 13 | Human Toxicity | Carcinogenicity | Carcinogenicity oral Slope Factor model (IRFMN) |
| 14 | Human Toxicity | Carcinogenicity | Carcinogenicity inhalation classification model (IRFMN) |
| 15 | Human Toxicity | Carcinogenicity | Carcinogenicity inhalation Slope Factor model (IRFMN) |
| 16 | Human Toxicity | Carcinogenicity | Carcinogenicity in male rat (CORAL)  |
| 17 | Human Toxicity | Carcinogenicity | Carcinogenicity in female Rat (CORAL) |
| 18 | Human Toxicity | Acute Toxicity (LD50) | Acute Toxicity (LD50) model (KNN) |
| 19 | Human Toxicity | Skin Sensitization | Skin Sensitization model (CAESAR) |
| 20 | Human Toxicity | Skin Sensitization | Skin Sensitization model (IRFMN-JRC) |
| 21 | Human Toxicity | Skin Sensitization | Skin Sensitization model (NCSTOX) |
| 22 | Human Toxicity | Skin Sensitization | Skin Sensitization model (TOXTREE) |
| 23 | Human Toxicity | Chromosomal aberration | Chromosomal aberration model (CORAL) |
| 24 | Human Toxicity | Micronucleus assay | In vitro Micronucleus activity (IRFMN-VERMEER) |
| 25 | Human Toxicity | Micronucleus assay | In vivo Micronucleus activity (IRFMN) |
| 26 | Human Toxicity | Estrogen receptor effect | Estrogen Receptor-mediated effect (IRFMN-CERAPP) |
| 27 | Human Toxicity | Estrogen receptor effect | Estrogen Receptor Relative Binding Affinity model (IRFMN) |
| 28 | Human Toxicity | Androgen receptor effect | Androgen Receptor-mediated effect (IRFMN-COMPARA) |
| 29 | Human Toxicity | Thyroid receptor effect | Thyroid Receptor Alpha effect (NRMEA) |
| 30 | Human Toxicity | Thyroid receptor effect | Thyroid Receptor Beta effect (NRMEA) |
| 31 | Human Toxicity | Endocrine Disruptor activity | Endocrine Disruptor activity screening (IRFMN) |
| 32 | Human Toxicity | NOAEL | NOAEL (IRFMN-CORAL) |
| 33 | Human Toxicity | NOAEL | Liver NOAEL (CORAL) |
| 34 | Human Toxicity | LOAEL | Liver LOAEL (CORAL) |
| 35 | Human Toxicity | Cramer classification | Cramer classification (TOXTREE) |
| 36 | Human Toxicity | Hepatotoxicity | Hepatotoxicity model (IRFMN) |
| 37 | EcoToxicity | BCF | BCF model (CAESAR) |
| 38 | EcoToxicity | BCF | BCF model (Meylan) |
| 39 | EcoToxicity | BCF | BCF model (Arnot-Gobas) |
| 40 | EcoToxicity | BCF | BCF model (KNN-Read-Across) |
| 41 | EcoToxicity | Aquatic Acute Toxicity | Fish Acute (LC50) Toxicity model (IRFMN) |
| 42 | EcoToxicity | Aquatic Acute Toxicity | Fish Acute (LC50) Toxicity model (NIC) |
| 43 | EcoToxicity | Aquatic Acute Toxicity | Fish Acute (LC50) Toxicity model (KNN-Read-Across) |
| 44 | EcoToxicity | Aquatic Acute Toxicity | Fish Acute (LC50) Toxicity classification (SarPy-IRFMN) |
| 45 | EcoToxicity | Aquatic Acute Toxicity | Fish Acute (LC50) Toxicity model (IRFMN-Combase) |
| 46 | EcoToxicity | Aquatic Acute Toxicity | Fathead Minnow LC50 96h (EPA) |
| 47 | EcoToxicity | Aquatic Acute Toxicity | Fathead Minnow LC50 model (KNN-IRFMN) |
| 48 | EcoToxicity | Aquatic Acute Toxicity | Daphnia Magna Acute (EC50) Toxicity model (IRFMN) |
| 49 | EcoToxicity | Aquatic Acute Toxicity | Daphnia Magna LC50 48h (EPA) |
| 50 | EcoToxicity | Aquatic Acute Toxicity | Daphnia Magna LC50 48h (DEMETRA) |
| 51 | EcoToxicity | Aquatic Acute Toxicity | Daphnia Magna Acute (EC50) Toxicity model (IRFMN-Combase) |
| 52 | EcoToxicity | Aquatic Acute Toxicity | Guppy LC50 model (KNN-IRFMN) |
| 53 | EcoToxicity | Aquatic Acute Toxicity | Algae Acute (EC50) Toxicity model (IRFMN) |
| 54 | EcoToxicity | Aquatic Acute Toxicity | Algae Classification Toxicity model (ProtoQSAR-Combase) |
| 55 | EcoToxicity | Aquatic Acute Toxicity | Algae Acute (EC50) Toxicity model (ProtoQSAR-Combase) |
| 56 | EcoToxicity | Aquatic Chronic Toxicity | Fish Chronic (NOEC) Toxicity model (IRFMN) |
| 57 | EcoToxicity | Aquatic Chronic Toxicity | Daphnia Magna Chronic (NOEC) Toxicity model (IRFMN) |
| 58 | EcoToxicity | Aquatic Chronic Toxicity | Algae Chronic (NOEC) Toxicity model (IRFMN) |
| 59 | EcoToxicity | Mode of Action | Verhaar classification (TOXTREE) |
| 60 | EcoToxicity | Mode of Action | MOA fish toxicity classification (EPA T.E.S.T.) |
| 61 | EcoToxicity | Mode of Action | MOA pesticide classification (IRFMN) |
| 62 | EcoToxicity | Terrestrial Acute Toxicity | Bee acute toxicity model (KNN-IRFMN) |
| 63 | EcoToxicity | Sludge Toxicity | Sludge Classification Toxicity model (ProtoQSAR-Combase) |
| 64 | EcoToxicity | Sludge Toxicity | Sludge (EC50) Toxicity model (ProtoQSAR-Combase) |
| 65 | EcoToxicity | Zebrafish embryo activity | Zebrafish embryo AC50 (IRFMN-CORAL) |
| 66 | Fate & Distribution | Ready biodegradability | Ready Biodegradability model (IRFMN) |
| 67 | Fate & Distribution | Persistence (sediment) | Persistence (sediment) model (IRFMN) |
| 68 | Fate & Distribution | Persistence (sediment) | Persistence (sediment) quantitative model (IRFMN) |
| 69 | Fate & Distribution | Persistence (soil) | Persistence (soil) model (IRFMN) |
| 70 | Fate & Distribution | Persistence (soil) | Persistence (soil) quantitative model (IRFMN) |
| 71 | Fate & Distribution | Persistence (water) | Persistence (water) model (IRFMN) |
| 72 | Fate & Distribution | Persistence (water) | Persistence (water) quantitative model (IRFMN) |
| 73 | Fate & Distribution | Persistence (air) | Air Half-Life (IRFMN-CORAL) |
| 74 | Physical-Chemical properties | Octanol/Water partition coefficient (logP) | LogP model (Meylan-Kowwin) |
| 75 | Physical-Chemical properties | Octanol/Water partition coefficient (logP) | LogP model (MLogP) |
| 76 | Physical-Chemical properties | Octanol/Water partition coefficient (logP) | LogP model (ALogP) |
| 77 | Physical-Chemical properties | Water solubility | Water solubility model (IRFMN) |
| 78 | Physical-Chemical properties | Hydrolysis | Hydrolysis (IRFMN-CORAL) |
| 79 | Physical-Chemical properties | Henry’s law constant | Henry’s Law model (OPERA) |
| 80 | Physical-Chemical properties | Octanol/air partition coefficient (KOA) | KOA model (OPERA) |
| 81 | Physical-Chemical properties | Soil adsorption coefficient of organic compounds (KOC) | KOC model (OPERA) |
| 82 | Human PBPK | Plasma Protein Binding | Plasma Protein Binding – LogK (IRFMN) |
| 83 | Human PBPK | Plasma Protein Binding | Plasma Protein Binding – sqFU (CORAL) |
| 84 | Human PBPK | Aromatase activity | Aromatase activity model (IRFMN) |
| 85 | Human PBPK | Aromatase activity | Aromatase activity model (TOX21) |
| 86 | Human PBPK | P-Glycoprotein activity | P-Glycoprotein activity model (NIC) |
| 87 | Human PBPK | Hepatic Steatosis MIE | Hepatic Steatosis MIE assay for PXR up (TOXCAST) |
| 88 | Human PBPK | Hepatic Steatosis MIE | Hepatic Steatosis MIE assay for PPARg up (TOXCAST) |
| 89 | Human PBPK | Hepatic Steatosis MIE | Hepatic Steatosis MIE assay for PPARa up (TOXCAST) |
| 90 | Human PBPK | Hepatic Steatosis MIE | Hepatic Steatosis MIE assay for NRF2 (TOXCAST) |
| 91 | Human PBPK | Skin permeation (LogKp) | Skin Permeation (LogKp) model (Potts and Guy) |
| 92 | Human PBPK | Skin permeation (LogKp) | Skin Permeation (LogKp) model (Ten Berge) |
| 93 | Human PBPK | Adipose tissue-blood partition | Adipose tissue – blood model (INERIS) |
| 94 | Human PBPK | Body elimination half-life | Total body elimination half-life (QSARINS) |
| 95 | Ecological PBPK | kM/Half Life | kM/Half-Life model (Arnot-EpiSuite) |
Additionally, 7 specific endpoints are available to assess PBT and CMR properties. They are predicted adopting the ensemble approach developed in the Janus project, each property is calculated with a workflow employing different QSAR models and provide a final assessment together with its reliability score.
| Endpoint | Description | |
| P | Persistence | Persistence in different compartment (water, soil, sediment) |
| B | Bioaccumulation | Bioaccumulation in fish |
| T | Toxicity | Aquatic toxicity in different organisms |
| C | Carcinogenicity | Carcinogenicity activity |
| M | Mutagenicity | Mutagenicity (based on the Ames test) |
| R | Reproductive Toxicity | Reprotox activity |
| ED | Endocrine Disruption | ED screening based on EU and WHO lists |