| Alignment RCSB.org |
Provides a display of a protein and reference ligand of choice from the PDB, and attempts to overlay the designed compound on the ligand. |
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. |
JChem Microservices IO |
2 cores / 2GB RAM |
HTTP |
JSON |
SMILES |
3D |
| Calculated Properties |
Runs basic med-chem property predictors. |
JChem Microservices Calculations, Structural Calculations, Protonation, Partitioning, Solubility |
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, Partitioning |
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, Structural Calculations, Protonation, Partitioning |
2 cores / 2GB RAM |
HTTP |
JSON |
MRV |
list of numbers, radar chart |
| logD chart |
Calculates the displays a pH-logD chart |
JChem Microservices Calculations, Partitioning |
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 |
| Conformers |
Generates lowest energy conformer of a molecule with Chemaxon 3D Alignment |
JChem Microservices, Structural Calculations |
2 cores |
HTTP |
JSON |
MRV |
3D |
| Conformers |
Generates lowest energy conformer of a molecule with RDKit algorithm. |
JChem Microservices IO |
2 cores |
Command Line |
JSON |
SMILES |
3D |
| PubChem |
Returns substructure matches through PubChem's PUG interface. Requires online access to Pubchem involving your query structure. |
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 return ID and metadata about it |
Compound Registration |
4 cores / 8 GB RAM |
HTTP |
JSON |
MRV |
molecules, images, IDs |
| eMolecules |
Searches for available building blocks and screening compounds in the eMolecules catalog. |
JChem Microservices DB |
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 |
Searches in the exemplified structures of patents extracted by SureChEMBL with substructure and similarity searches. |
JChem Microservices DB |
4 cores / 6 GB RAM |
HTTP |
JSON |
MRV |
molecules, images, IDs |
| Enamine REAL |
Runs similarity search across the Enamine REAL database |
JChem Microservices DB |
16 cores / 117 GB RAM |
HTTP |
JSON |
MRV |
molecules, images, IDs |
| Enamine Store |
Run searches in the Enamine Store SCR and BB catalog. Requires online access to Enamine Store involving your query structure. |
JChem Microservices IO |
|
HTTP |
URL |
SMILES |
molecules, IDs |
| MolPort |
Searches for available building blocks and screening compounds in the Molport catalog. |
JChem Microservices IO |
1 core |
HTTP |
JSON |
SMILES |
molecules, 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. Requires separate purchase of Reaxys. Requires online access to Reaxys involving your query structure. |
JChem Microservices IO |
1 core |
HTTP / XML |
XML |
Molfile |
molecules, images, IDs |
| Mcule |
Runs similarity searches in the Mcule online catalog. Requires online access to Mcule involving your query structure. |
JChem Microservices IO |
|
HTTP |
URL |
SMILES |
molecules, IDs, text |
| Mcule Ultimate |
Runs similarity searches in the Mcule Ultimate database. Requires online access to Mcule involving your query structure. |
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 |
| 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 |
JChem Microservices IO |
|
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 |
JChem Microservices IO |
1 core / 1 GB RAM |
HTTP |
JSON |
SMILES |
molecules, images, text |