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QSAR Toolbox Profiler integration
QSAR Toolbox Profiler Integration
Warning: Some profilers may fail if they exceed the computational time of 1 minute
This machine learning model serves as an interface for the QSAR Toolbox API, allowing users to input SMILES strings and choose a profiler type to generate various predictive values.
Key Features:
- Accepts molecular structures in SMILES notation
- Leverages specific profilers from the QSAR Toolbox for predictions
- Provides predictive results based on the selected profiler and input
For further information, visit the QSAR Toolbox website.
The full list of profilers and key IDs is provided below:
| No | key | Profiler |
|---|---|---|
| 1 | 1f1091d6-b4dd-4400-8dcf-bdbc1397a3de | 1 ECHA P profiler |
| 2 | 6db1fc83-858a-4fc7-9289-753c7c6b38f7 | 2 ECHA B profiler |
| 3 | 30153132-a1f3-4a5a-846b-3aac62ddf453 | 3 ECHA T profiler (ENV) |
| 4 | a06271f5-944e-4892-b0ad-fa5f7217ec14 | Acute aquatic toxicity classification by Verhaar (Modified) |
| 5 | 5f241597-c420-43f9-8ff7-af33dff99c60 | Acute aquatic toxicity MOA by OASIS |
| 6 | 5a23498e-11ea-4569-b120-b4a0f2cad786 | Acute Oral Toxicity |
| 7 | 6e91aee2-2c3e-4e4b-8b44-5d14018bb4eb | All TERPENES |
| 8 | 585c3344-45f5-4c22-8466-7324383a3c30 | All terpenes_R7 |
| 9 | f662ac67-684c-4c3f-8a66-160d2b63f435 | Aquatic toxicity classification by ECOSAR |
| 10 | 62d7947a-d473-45d6-8f1c-ebd45cac6267 | Bioaccumulation - metabolism alerts |
| 11 | 66ce7511-d556-4052-81db-5eaf2d370e7a | Bioaccumulation - metabolism half-lives |
| 12 | e0f6c1c4-04bc-47cb-bf31-86948f38a607 | Biodeg BioHC half-life (Biowin) |
| 13 | 0d6c0447-e311-4201-933a-bb75cd845ca7 | Biodegradation fragments (BioWIN MITI) |
| 14 | 44619e93-36a4-412f-9575-c21a4928fa57 | Biodegradation primary (Biowin 4) |
| 15 | 98258538-a931-408f-b459-15d769090db9 | Biodegradation probability (Biowin 1) |
| 16 | 528c9b02-d816-4996-891a-94d150d7e374 | Biodegradation probability (Biowin 2) |
| 17 | 042065de-c0a9-459d-a256-9a572b5bdedb | Biodegradation probability (Biowin 5) |
| 18 | 995f48fb-21ad-4ae8-9e33-42e4c58ead97 | Biodegradation probability (Biowin 6) |
| 19 | 288b2dcd-153b-4c3b-bf23-01e39be21f9b | Biodegradation probability (Biowin 7) |
| 20 | a073010f-e717-4b16-97be-2329de725403 | Biodegradation ultimate (Biowin 3) |
| 21 | 48ddf1f2-fae6-4672-8f71-6c13e6f1008e | Blood brain barrier |
| 22 | 2256b12d-5ef8-49a2-af9a-b453b3f23d96 | Carcinogenicity (genotox and nongenotox) alerts by ISS |
| 23 | ee991334-f544-4b4c-b5d9-ff5ca5935101 | Chemical elements |
| 24 | 7d637c92-6764-476b-903e-09735c1d3119 | DART scheme |
| 25 | dfd344a8-775a-4999-9ccc-2cdc94fdf785 | Database Affiliation |
| 26 | cba502bd-358a-426d-ab7a-688a7202f091 | DNA alerts for AMES, CA and MNT by OASIS |
| 27 | 23d69016-71e4-4dbf-8306-2faad3071f99 | DNA binding by OASIS |
| 28 | 2782c679-745d-4ae5-8e91-e18daf8c93e0 | DNA binding by OECD |
| 29 | 82022987-367a-4aca-b962-9ec7127e3040 | Estrogen Receptor Binding |
| 30 | 97f51119-d6a1-4597-b9a4-5389763d3cfe | Example Prioritization Scheme (PBT) |
| 31 | ae169ec2-d1b5-4fb7-a59c-9dd5eb00c7f7 | Eye irritation/corrosion Exclusion rules by BfR |
| 32 | e5349d01-44b1-44bd-9213-2d194d9549fa | Eye irritation/corrosion Inclusion rules by BfR |
| 33 | d00b495e-31d6-4640-b5d5-64b7f4e25f97 | Groups of elements |
| 34 | f5975ac5-ef52-44e9-9c2d-ec676c724c4b | Hydrolysis half-life (Ka, pH 7)(Hydrowin) |
| 35 | ddd59664-8509-4a0d-9d24-99b37d91ca85 | Hydrolysis half-life (Ka, pH 8)(Hydrowin) |
| 36 | 35894a1a-1570-44a3-aa8e-4de2ba44ad38 | Hydrolysis half-life (Kb, pH 7)(Hydrowin) |
| 37 | cbcd33a4-bd5a-4769-a7ae-503277a8c562 | Hydrolysis half-life (Kb, pH 8)(Hydrowin) |
| 38 | 04d1717a-70a8-4e1f-8a6d-08338bdd7ec4 | Hydrolysis half-life (pH 6.5-7.4) |
| 39 | 50d215a3-adb9-4b37-b72b-6bc04f313056 | in vitro mutagenicity (Ames test) alerts by ISS |
| 40 | 12fb37d0-fdde-4985-8092-34dd6aa32023 | in vivo mutagenicity (Micronucleus) alerts by ISS |
| 41 | 3e8e16a0-7723-4649-80cd-90c21f39ca01 | Inventory Affiliation |
| 42 | 5486d6ff-3241-401c-82a3-d7eb9a1b2be1 | Ionization at pH = 1 |
| 43 | 4ced55c3-7eb8-4f9e-9c8f-3e43c6b8053c | Ionization at pH = 4 |
| 44 | 65f6a209-e50c-40f8-809a-3ae6baba33d4 | Ionization at pH = 7.4 |
| 45 | f6c44acb-1264-4ba6-9815-2ad226f858c3 | Ionization at pH = 9 |
| 46 | 561749ad-2c8b-1ad4-b56a-dc418a9438b2 | iSafeRat® Mechanisms of toxic Action profiler |
| 47 | e8aeedd7-72d8-4003-b2ed-cd6529677b8f | Keratinocyte gene expression |
| 48 | 92343cf5-043c-444b-bf10-0be0ccfc134e | Lipinski Rule Oasis |
| 49 | 799fd171-ca3b-4c61-8e99-a2fcbdde5ccc | OECD HPV Chemical Categories |
| 50 | 52e345cb-8f65-4524-9f33-64b96ed13878 | Oncologic Primary Classification |
| 51 | eac042c5-58d0-4f61-944d-74f800f15cac | Oral absorption |
| 52 | 0e9ebafd-9dcd-4899-b5bb-11b85ef32b23 | Organic functional groups |
| 53 | 4fbdaa0a-0d8d-4b7e-8851-b8817bf50b03 | Organic functional groups (nested) |
| 54 | fa31b3b4-853e-470d-9a71-eded98e60c4e | Organic functional groups (US EPA) |
| 55 | 9259b6a8-a0ee-4344-bc18-ef5e394d7274 | Organic functional groups, Norbert Haider (checkmol) |
| 56 | 2dd5c9d5-59ad-4158-b620-0e6cf8660e4f | Protein binding alerts for Chromosomal aberration by OASIS |
| 57 | 1680d436-1615-40b9-9417-4bce5fe787fa | Protein binding alerts for skin sensitization according to GHS |
| 58 | 98f8a7b9-0740-4b71-af83-f108fb4f722d | Protein binding alerts for skin sensitization by OASIS |
| 59 | 71bf1896-8d07-4ff8-a7eb-5298fe3bd1b9 | Protein binding by OASIS |
| 60 | 723eb011-3e5b-4565-9358-4c3d8620ba5d | Protein binding by OECD |
| 61 | 6b981ca5-a945-4331-9e92-a8948cddb1e9 | Protein binding potency Cys (DPRA 13%) |
| 62 | a76653ce-8e5e-49a5-83e6-58c6139ca7fe | Protein binding potency GSH |
| 63 | 043c65bc-a16d-472c-aa76-7e3d0b3f48eb | Protein Binding Potency h-CLAT |
| 64 | e6fd8c5f-32b0-4f16-a8ed-95b03298e83e | Protein binding potency Lys (DPRA 13%) |
| 65 | 5b1bc853-0ec0-423a-9200-21c440c9a7cc | Repeated dose (HESS) |
| 66 | 5e181bd3-3d8d-4d9e-b981-54c4ca97bb8b | Respiratory sensitisation |
| 67 | 269cbe29-b1e2-484b-905f-bbd83a380899 | Retinoic Acid Receptor Binding |
| 68 | 32656e9d-5057-4019-ba83-d2713ef60605 | rtER Expert System - USEPA |
| 69 | b78ae496-5748-49d1-93d1-7530d5e2e367 | Skin irritation/corrosion Exclusion rules by BfR |
| 70 | 205eaaae-5679-47ad-b6e7-b544b95436ae | Skin irritation/corrosion Inclusion rules by BfR |
| 71 | 359655bf-5bdb-43f6-96b7-6162bffe9ea1 | Skin permeability |
| 72 | ac82ed8d-a156-42d4-83e2-ac420b748304 | Structure similarity |
| 73 | ff16af4c-efe9-4a7e-8a2f-a172104c2614 | Substance type |
| 74 | 6e1f573f-c6d3-42e5-a800-7c118f442a14 | Tautomers unstable |
| 75 | aa645923-a592-46fe-9069-737a2e4a7ac6 | Toxic hazard classification by Cramer |
| 76 | 8118699b-f496-41fa-b0bd-d1fab56af3d9 | Toxic hazard classification by Cramer (extended)_v.2.5 |
| 77 | 34996c50-e065-4407-8aa9-e09c9e485cea | Toxic hazard classification by Cramer_v.2.5 |
| 78 | 9aed1a13-4f47-4302-9e23-edfeb3c4283f | Ultimate biodeg |
| 79 | f05e3ca0-bba7-4a31-89a0-ab345fad7ef7 | Uncouplers (MITOTOX) |
| 80 | 1a058730-3759-47c0-9f79-273598cf85f1 | US-EPA New Chemical Categories |