Marvin Live Plugin Catalogue

• Realtime plugins

• Resolver Plugins

• Exporter Plugins

• Storage Plugins
  

Realtime plugins

Name	Description	Required ChemAxon licenses	Min CPU (cores)	Min memory (GB)	Supports user settings	**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	8	4	Yes	HTTP	internal + external	SSL	JSON	No	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	8	4	Yes	HTTP	internal + external	SSL	JSON	No	JSON	3D	No
Alignment (Lambda + S3)	Same as above, but protein is fetched from S3 folder, and the calculation is run using a Lambda function.	Structural Calculations	8	4	Yes	HTTP	internal + external	token	JSON	No	JSON	3D	No
Alignment RCSB.org (RDKit)	Same as above, but overlay is calculated with RDKit.	RDKit	8	4	Yes	Command Line	internal	none	JSON	Yes - SMILES	JSON	3D	No
Calculated Properties	Runs basic med-chem property predictors.	JChem Web Services, all calculators	4	4	N - can be added	HTTP	internal + external	SSL	JSON	No	JSON	list of numbers	Yes
ChEMBL	Returns molecules and activity values from chembl (sim search, high p_chembl value).	JChem Web Services	1		N - can be added	HTTP	external	none	JSON	Yes - SMILES	JSON	molecules, images, numbers	Yes
MyChEMBL	Same as above, but using the MyChEMBL local VM.	JChem Web Services	1		N - can be added	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	4		N - can be added	HTTP	internal	SSL	JSON	No	JSON	3D	Yes
Conformers	Generates lowest energy conformer of a molecule with RDKit algorithm.	RDKit	4		N - can be added	Command Line	internal	none	JSON	Yes - SMILES	JSON	3D	Yes
PubChem	Returns substructure matches through PubChem's PUG interface		1		N - can be added	HTTP	external	none	URL	Yes - SMILES	JSON	molecules, images, numbers	Yes
Compliance Checker	Fetches legislative references for a molecule	Compliance Checker	4	4	N - can be added	HTTP	internal	SSL	JSON	No	JSON	list of links	Yes
CRAIS Checker	Fetches legislative references for a molecule	CRAIS Checker	4	4	N - can be added	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	4	N - can be added	HTTP	internal	token + cookie	JSON	No	JSON	molecules, images, IDs	Yes
DrugBank	Checks a molecule in DrugBank and returns the closest match	JChem Base	1		N - can be added	HTTP	external	SSL	JSON	No	JSON	molecules, images, IDs	Yes
eMolecules	Runs screening compound and starting material search in eMolecules		1		Yes	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	Yes	SQL	internal	SSL	SQL query	No	SQL resultset	molecules, images, IDs	Yes
HERG assistant	Return suggested transformations to reduce hERG liability using MMP knowledge base	JChem Web Services, Structure Checker	1	1	N - can be added	HTTP	internal	SSL	JSON	No	JSON	list of numbers	Yes
SureChEMBL	Runs similarity search across SureChEMBL	Madfast Similarity Search	4	8	Yes	HTTP	internal	SSL	JSON	No	JSON	molecules, images, IDs	Yes
Enamine REAL	Runs similarity search across the Enamine REAL database	Madfast Similarity Search	16	128	Yes	HTTP	internal	SSL	JSON	No	JSON	molecules, images, IDs	Yes
Enamine Store	Run searches in the Enamine Store SCR and BB catalog				Yes	HTTP	internal	SSL	URL	Yes - SMILES	JSON	molecules, IDs	Yes
MolPort	Runs screening compound and starting material search in Molport		1		Yes	HTTP	internal	token	JSON	Yes - SMILES	JSON	molecules, images, IDs	Yes
Atom economny	Calculates the atom economy of the reaction				N - can be added	HTTP	internal	SSL	JSON	No	JSON	list of numbers	No
Carbon Efficiency	Calculates the carbon efficiency of the reaction				N - can be added	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			N - can be added	HTTP	internal	SSL	JSON	No	JSON	reactions, images, IDs	No
UniChem	Runs duplicate search in UniChem and returns database IDs		1		N - can be added	HTTP	external	SSL	URL	Yes - InChi Key	JSON	list of links	Yes
Reaxys	Runs search in Reaxys and returns compound information and citations		1		N - can be added	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		N - can be added	HTTP	internal	SSL	JSON	No	JSON	molecules, text	Yes
sweet spot analysis	Displays a gradient colored scatter plot of mass and logd values	JChem Web Services, Structural Calculations, Partitioning, Protonation	4	4	N - can be added	HTTP	internal	none	JSON	No	JSON	scatter plot	Yes
CNS MPO	Calculates and displays a radar plot of Pfizer CNS MPO scoring	JChem Web Services, all calculators	4	4	N - can be added	HTTP	internal	none	JSON	No	JSON	list of numbers, radar chart	Yes
logD chart	Calculates the displays a pH-logD chart	JChem Web Services, Structural Calculations, Partitioning	2	2	N - can be added	HTTP	internal	none	JSON	No	JSON	list of numbers, line chart	Yes
Zinc natural derivates	Returns substructure matches from select Zinc subsets	JChem Postgres Cartridge	4	4	Yes	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	Yes	HTTP	internal	token + cookie	JSON	No	JSON	molecules, images, IDs	No
MCule	Runs exact match searches in the MCule online catalog	JChem Web Services			N - can be added	HTTP	external	SSL	URL	Yes - SMILES	JSON	molecules, IDs, text	No
Structure Checker	Checks drawing quality of molecules and offers fixing them	JChem Web Services, Structure Checker	1	2	Yes	HTTP	internal	SSL	JSON	No	JSON	molecules, text	Yes
Structural Alerts	Checks substructure patterns in a molecule like REOS, PAINS, toxiphores	JChem Web Services, Structure Checker	1	0	Yes	HTTP	internal	SSL	JSON	No	JSON	text, images	Yes
ChemLocator	Finds relevant documents based on matching chemical structures in a ChemLocator index	ChemLocator	2	8	Yes	HTTP	internal	SSL	JSON	No	JSON	molexules, images, text	Yes
Toxpredict	Runs toxtree predictions using toxpredict.net				N - can be added	HTTP	external	SSL	JSON	Yes - SMILES	JSON	IDs, text	No

Resolver Plugins

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

Exporter Plugins

Name	Description	Required ChemAxon licenses	Min CPU (cores)	Min memory (GB)	Supports user settings	**Communication method **	**Service location **	**Security **	**Request format **	**Molecule format conversion required **	**Response format **	**Returned data **	**Supports reported data **
Compound Registry	Registers the selected ideas	Compound Registration	2	4		HTTP	internal	token + cookie		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)	Supports user settings	**Communication method **	**Service location **	**Security **	**Request format **	**Molecule format conversion required **	**Response format **	**Returned data **	**Supports reported data **
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
Virtual registry storage	Registers snapshots in the compound registration and assigns a unique ID	Compound Registration	2	4		HTTP	internal	token + cookie	JSON	No	JSON