Design Hub Plugin Catalogue

    Realtime plugins

    Name Description Required Chemaxon licenses Min hardware requirements Communication method Request format Molecule format Returned data
    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

    Resolver Plugins

    Name Description Required Chemaxon licenses Min hardware requirements Communication method Request format Molecule format
    ChEMBL ID Returns the molecule for a given ID from ChEMBL 27 database - HTTP JSON SDF
    Corporate IDs Returns the molecule for a given ID using a custom dictionary JChem Micro Services, Name to Structure 1 core HTTP JSON MRV
    Compound IDs Returns the molecule for a given ID using Compound Registration Compound Registration 1 core HTTP JSON MRV