| Alignment RCSB.org | Calculates overlay of idea vs pre-docked ligand. Displays results in binding site. | JChem Web Services, Structural Calculations | 2 cores / 2GB RAM | HTTP | JSON | MRV | 3D |
| Alignment RCSB.org | Same as above, but overlay is calculated with RDKit. | | 2 cores / 2GB RAM | HTTP | JSON | SMILES | 3D |
| Alignment (local/ftp) | Same as above, but protein is fetched from an internal server, not rcsb.org. | JChem Web Services, Structural Calculations | 2 cores / 2GB RAM | HTTP | JSON | MRV | 3D |
| Alignment (Lambda + S3) | Same as above, but protein is fetched from an AWS S3 bucket, and the calculation is run using a AWS Lambda function. | Structural Calculations | 2 cores / 2GB RAM | HTTP | JSON | MRV | 3D |
| Calculated Properties | Runs basic med-chem property predictors. | JChem Microservices Calculations | 2 cores / 2GB RAM | HTTP | JSON | MRV | list of numbers |
| Sweet spot analysis | Displays a gradient colored scatter plot of mass and logD values | JChem Microservices Calculations | 2 cores / 2GB RAM | HTTP | JSON | MRV | scatter plot |
| CNS MPO | Calculates and displays a radar plot of Pfizer CNS MPO scoring | JChem Microservices Calculations | 2 cores / 2GB RAM | HTTP | JSON | MRV | list of numbers, radar chart |
| logD chart | Calculates the displays a pH-logD chart | JChem Microservices Calculations | 2 cores / 2GB RAM | HTTP | JSON | MRV | list of numbers, line chart |
| ChEMBL | Returns molecules and activity values from chembl (sim search, high p_chembl value). | JChem Microservices IO | 1 core | HTTP | JSON | SMILES | molecules, images, numbers |
| MyChEMBL | Same as above, but using the MyChEMBL local VM. | JChem Microservices IO | 1 core | HTTP | JSON | SMILES | molecules, images, numbers |
| Conformers | Generates lowest energy conformer of a molecule with ChemAxon 3D Alignment | JChem Web Services, Structural Calculations | 2 cores | HTTP | JSON | MRV | 3D |
| Conformers | Generates lowest energy conformer of a molecule with RDKit algorithm. | | 2 cores | Command Line | JSON | SMILES | 3D |
| PubChem | Returns substructure matches through PubChem's PUG interface | JChem Microservices IO | 1 core | HTTP | URL | SMILES | molecules, images, numbers |
| Compliance Checker | Fetches legislative references for a molecule | Compliance Checker | 4 cores / 8 GB RAM | HTTP | JSON | MRV | list of links |
| CRAIS Checker | Fetches legislative references for a molecule | CRAIS Checker | 4 cores / 4 GB RAM | HTTP / SOAP | XML | MRV | list of links |
| Compound Registration | Checks a molecule in the corporate registry and returns its ID | Compound Registration | 4 cores / 8 GB RAM | HTTP | JSON | MRV | molecules, images, IDs |
| DrugBank | Checks a molecule in DrugBank and returns the closest match | JChem Microservices DB | 1 core | HTTP | JSON | MRV | molecules, images, IDs |
| eMolecules | Runs screening compound and starting material search in eMolecules | | 1 core | HTTP / SOAP | XML | SMILES | molecules, images, IDs |
| eMolecules (local) | Same as above, but uses local ChemAxon Postgres Cartridge for searching | JChem Postgres Cartridge | 8 cores / 32 GB RAM | SQL | SQL query | MRV | molecules, images, IDs |
| hERG | Returns the predicted pIC50 value of a compound using a machine learning model trained on electrophysiological assays for hERG inhibition | ADMET Plugin Group | 1 core | HTTP | JSON | MRV | list of numbers |
| hERG assistant | Return suggested transformations to reduce hERG liability using MMP knowledge base | JChem Microservices Structure Checker-Fixer, JChem Microservices Reactor | 1 core | HTTP | JSON | MRV | list of numbers |
| SureChEMBL | Runs similarity search across SureChEMBL | Madfast Similarity Search | 4 cores / 6 GB RAM | HTTP | JSON | MRV | molecules, images, IDs |
| Enamine REAL | Runs similarity search across the Enamine REAL database | Madfast Similarity Search | 16 cores / 117 GB RAM | HTTP | JSON | MRV | molecules, images, IDs |
| Enamine Store | Run searches in the Enamine Store SCR and BB catalog | JChem Microservices IO | | HTTP | URL | SMILES | molecules, IDs |
| MolPort | Runs screening compound and starting material search in Molport | JChem Microservices IO | 1 core | HTTP | JSON | SMILES | molecules, images, IDs |
| Atom economny | Calculates the atom economy of the reaction | | | HTTP | JSON | MRV | list of numbers |
| Carbon Efficiency | Calculates the carbon efficiency of the reaction | | | HTTP | JSON | MRV | list of numbers |
| Patented Reactions | Searches in a patent database of reactions and returns the best match | JChem Base | | HTTP | JSON | MRV | reactions, images, IDs |
| UniChem | Runs duplicate search in UniChem and returns database IDs | JChem Microservices IO | 1 core | HTTP | URL | InChI key | list of links |
| Reaxys | Runs search in Reaxys and returns compound information and citations | JChem Microservices IO | 1 core | HTTP / XML | XML | Molfile | molecules, images, IDs |
| ligprep | Checks the structure with typical rules used by compchems | Pipeline Pilot Components, all calculators | 4 cores | HTTP | JSON | MRV | molecules, text |
| Zinc natural derivates | Returns substructure matches from select Zinc subsets | JChem Postgres Cartridge | 4 cores / 4 GB RAM | SQL | SQL query | MRV | molecules, images, IDs |
| Mcule | Runs similarity searches in the Mcule online catalog | JChem Microservices IO | | HTTP | URL | SMILES | molecules, IDs, text |
| Mcule Ultimate | Runs similarity searches in the Mcule Ultimate database | JChem Microservices IO | | HTTP | URL | SMILES + InChI | molecules, IDs, text |
| Structure Checker | Checks drawing quality of molecules and offers fixing them | JChem Microservices Structure Checker-Fixer | 1 core / 2 GB RAM | HTTP | JSON | MRV | molecules, text |
| ChemLocator | Finds relevant documents based on matching chemical structures in a ChemLocator index | ChemLocator | 2 cores / 8 GB RAM | HTTP | JSON | MRV | molecules, images, text |
| Structural Alerts | Checks substructure patterns in a molecule like REOS, PAINS, toxiphores | JChem Microservices Structure Checker-Fixer | 1 core | HTTP | JSON | MRV | text, images |
| Toxpredict | Runs toxtree predictions using toxpredict.net | | | HTTP | JSON | SMILES | IDs, text |
| PAINS | Checks the compound against substructure rules associated with the Pan-Assay Interference of Compounds publication | JChem Microservices IO | 1 core / 1 GB RAM | HTTP | JSON | SMILES | molecules, images, text |
| PAINS | Same as above but using a KNIME workslow on KNIME server | | 1 core / 1 GB RAM | HTTP | JSON | SMILES | molecules, images, text |