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 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

    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 Web 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

    Exporter Plugins

    Name Description Required ChemAxon licenses Min hardware requirements Communication method Request format Molecule format
    Compound Registry Registers the selected ideas Compound Registration 2 cores / 4 GB RAM HTTP JSON MRV
    ELN experiment Creates an experiment draft in the ELN with the specified compound in IDBS E-Workbook 8 cores / 4 GB RAM HTTP JSON MRV

    Storage Plugins

    Name Description Required ChemAxon licenses Request format Molecule format
    postgres storage Automatically creates backup of snapshots and metadata in a project database JChem Web Services, Structural Calculations SQL Query Molfile
    jchem postgres storage automatically creates backup of snapshots and metadata in a project database JChem Postgres Cartridge SQL Query MRV
    oracle storage Automatically creates backup of snapshots and metadata in a project database JChem Oracle Cartridge SQL Query Molfile
    jchem oracle storage Automatically creates backup of snapshots and metadata in a project database JChem Oracle Cartridge SQL Query MRV
    mysql storage Automatically creates backup of snapshots and metadata in a project database SQL Query Molfile
    web services storage Automatically creates backup of snapshots and metadata in a project database JChem Web Services SQL Query MRV