Design Hub Plugin Catalogue

• Realtime plugins
• Resolver Plugins
• Exporter Plugins
• Storage Plugins

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