Design Hub Plugin Catalogue

    Realtime plugins

    Name Description Required ChemAxon licenses Min CPU (cores) Min memory (GB) Communication method Service location Security Request format Molecule format conversion required Response format Returned data Supports reported data
    Alignment RCSB.org Calculates overlay of idea vs pre-docked ligand. Displays results in binding site. JChem Web Services, Structural Calculations 2 2 HTTP internal + external SSL JSON No JSON 3D No
    Alignment RCSB.org Same as above, but overlay is calculated with RDKit. 2 2 HTTP internal none JSON Yes - SMILES JSON 3D No
    Alignment (local/ftp) Same as above, but protein is fetched from an internal server, not rcsb.org. JChem Web Services, Structural Calculations 2 2 HTTP internal + external SSL JSON No JSON 3D No
    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 2 HTTP internal + external token JSON No JSON 3D No
    Calculated Properties Runs basic med-chem property predictors. JChem Microservices Calculations 2 2 HTTP internal + external SSL JSON No JSON list of numbers Yes
    Sweet spot analysis Displays a gradient colored scatter plot of mass and logD values JChem Microservices Calculations 2 2 HTTP internal none JSON No JSON scatter plot Yes
    CNS MPO Calculates and displays a radar plot of Pfizer CNS MPO scoring JChem Microservices Calculations 2 2 HTTP internal none JSON No JSON list of numbers, radar chart Yes
    logD chart Calculates the displays a pH-logD chart JChem Microservices Calculations 2 2 HTTP internal none JSON No JSON list of numbers, line chart Yes
    ChEMBL Returns molecules and activity values from chembl (sim search, high p_chembl value). JChem Microservices IO 1 HTTP external none JSON Yes - SMILES JSON molecules, images, numbers Yes
    MyChEMBL Same as above, but using the MyChEMBL local VM. JChem Microservices IO 1 HTTP internal none JSON Yes - SMILES JSON molecules, images, numbers Yes
    Conformers Generates lowest energy conformer of a molecule with ChemAxon 3D Alignment JChem Web Services, Structural Calculations 2 HTTP internal SSL JSON No JSON 3D Yes
    Conformers Generates lowest energy conformer of a molecule with RDKit algorithm. 2 Command Line internal none JSON Yes - SMILES JSON 3D Yes
    PubChem Returns substructure matches through PubChem's PUG interface JChem Microservices IO 1 HTTP external none URL Yes - SMILES JSON molecules, images, numbers Yes
    Compliance Checker Fetches legislative references for a molecule Compliance Checker 4 8 HTTP internal SSL JSON No JSON list of links Yes
    CRAIS Checker Fetches legislative references for a molecule CRAIS Checker 4 4 HTTP / SOAP internal cookie XML No XML list of links Yes
    Compound Registration Checks a molecule in the corporate registry and returns its ID Compound Registration 4 8 HTTP internal token + cookie JSON No JSON molecules, images, IDs Yes
    DrugBank Checks a molecule in DrugBank and returns the closest match JChem Microservices DB 1 HTTP external SSL JSON No JSON molecules, images, IDs Yes
    eMolecules Runs screening compound and starting material search in eMolecules 1 HTTP / SOAP external token XML Yes - SMILES XML molecules, images, IDs Yes
    eMolecules (local) Same as above, but uses local ChemAxon Postgres Cartridge for searching JChem Postgres Cartridge 8 32 SQL internal SSL SQL query No SQL resultset molecules, images, IDs Yes
    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 1 HTTP internal SSL JSON No JSON list of numbers Yes
    hERG assistant Return suggested transformations to reduce hERG liability using MMP knowledge base JChem Microservices Structure Checker-Fixer, JChem Microservices Reactor 1 1 HTTP internal SSL JSON No JSON list of numbers Yes
    SureChEMBL Runs similarity search across SureChEMBL Madfast Similarity Search 4 6 HTTP internal SSL JSON No JSON molecules, images, IDs Yes
    Enamine REAL Runs similarity search across the Enamine REAL database Madfast Similarity Search 16 117 HTTP internal SSL JSON No JSON molecules, images, IDs Yes
    Enamine Store Run searches in the Enamine Store SCR and BB catalog JChem Microservices IO HTTP internal SSL URL Yes - SMILES JSON molecules, IDs Yes
    MolPort Runs screening compound and starting material search in Molport JChem Microservices IO 1 HTTP internal token JSON Yes - SMILES JSON molecules, images, IDs Yes
    Atom economny Calculates the atom economy of the reaction HTTP internal SSL JSON No JSON list of numbers No
    Carbon Efficiency Calculates the carbon efficiency of the reaction HTTP internal SSL JSON No JSON list of numbers No
    Patented Reactions Searches in a patent database of reactions and returns the best match JChem Base HTTP internal SSL JSON No JSON reactions, images, IDs No
    UniChem Runs duplicate search in UniChem and returns database IDs JChem Microservices IO 1 HTTP external SSL URL Yes - InChi Key JSON list of links Yes
    Reaxys Runs search in Reaxys and returns compound information and citations JChem Microservices IO 1 HTTP / XML external IP + cookie XML Yes - Molfile XML molecules, images, IDs Yes
    ligprep Checks the structure with typical rules used by compchems Pipeline Pilot Components, all calculators 4 HTTP internal SSL JSON No JSON molecules, text Yes
    Zinc natural derivates Returns substructure matches from select Zinc subsets JChem Postgres Cartridge 4 4 SQL internal SSL SQL query No SQL resultset molecules, images, IDs Yes
    Virtual registry search Searches the registered ideas in the idea collection while in a design session Compound Registration 2 4 HTTP internal token + cookie JSON No JSON molecules, images, IDs No
    Mcule Runs similarity searches in the Mcule online catalog JChem Microservices IO HTTP external SSL URL Yes - SMILES JSON molecules, IDs, text No
    Mcule Ultimate Runs similarity searches in the Mcule Ultimate database JChem Microservices IO HTTP external SSL URL Yes - SMILES + InChI JSON molecules, IDs, text No
    Structure Checker Checks drawing quality of molecules and offers fixing them JChem Microservices Structure Checker-Fixer 1 2 HTTP internal SSL JSON No JSON molecules, text Yes
    ChemLocator Finds relevant documents based on matching chemical structures in a ChemLocator index ChemLocator 2 8 HTTP internal SSL JSON No JSON molecules, images, text Yes
    Structural Alerts Checks substructure patterns in a molecule like REOS, PAINS, toxiphores JChem Microservices Structure Checker-Fixer 1 0 HTTP internal SSL JSON No JSON text, images Yes
    Toxpredict Runs toxtree predictions using toxpredict.net HTTP external SSL JSON Yes - SMILES JSON IDs, text No
    PAINS Checks the compound against substructure rules associated with the Pan-Assay Interference of Compounds publication JChem Microservices IO 1 1 HTTP internal SSL JSON Yes - SMILES JSON molecules, images, text Yes
    PAINS Same as above but using a KNIME workslow on KNIME server 1 1 HTTP internal SSL JSON Yes - SMILES JSON molecules, images, text Yes

    Resolver Plugins

    Name Description Required ChemAxon licenses Min CPU (cores) Min memory (GB) Communication method Service location Security Request format Molecule format conversion required Response format Returned data
    Corporate IDs Returns the molecule for a given ID using a custom dictionary JChem Web Services, Name to Structure 1 HTTP internal SSL JSON No JSON MRV
    Compound IDs Returns the molecule for a given ID using Compound Registration Compound Registration 1 HTTP internal token + cookie JSON No JSON MRV

    Exporter Plugins

    Name Description Required ChemAxon licenses Min CPU (cores) Min memory (GB) Communication method Service location Security Request format Molecule format conversion required Response format
    Compound Registry Registers the selected ideas Compound Registration 2 4 HTTP internal token + cookie JSON No JSON
    ELN experiment Creates an experiment draft in the ELN with the specified compound in IDBS E-Workbook 8 4 HTTP internal cookie JSON No JSON

    Storage Plugins

    Name Description Required ChemAxon licenses Min CPU (cores) Min memory (GB) Communication method Service location Security Request format Molecule format conversion required
    postgres storage Automatically creates backup of snapshots and metadata in a project database JChem Web Services, Structural Calculations SQL internal SSL SQL Query Yes - Molfile
    jchem postgres storage automatically creates backup of snapshots and metadata in a project database JChem Postgres Cartridge SQL internal SSL SQL Query No
    oracle storage Automatically creates backup of snapshots and metadata in a project database JChem Oracle Cartridge SQL internal SSL SQL Query Yes - Molfile
    jchem oracle storage Automatically creates backup of snapshots and metadata in a project database JChem Oracle Cartridge SQL internal SSL SQL Query No
    mysql storage Automatically creates backup of snapshots and metadata in a project database SQL internal SSL SQL Query Yes - Molfile
    web services storage Automatically creates backup of snapshots and metadata in a project database JChem Web Services SQL internal SSL SQL Query No