Molecular docking models data formats

Required data tables:

• Molecular docking models, to identify models for a specified effect (receptor)

• Molecular docking binding energies, to specify the binding energies per substance for the receptor

Molecular docking models

Contains definitions of molecular docking models for a given effect (molecular initiating event), for example parameters needed in the conversion of binding energies to group memberships or to relative potency factors. Substance specific binding energies are specified in the binding energies table.

Molecular docking models

Each docking model has a unique identifier, and optionally a name and a description. Each model is linked to an effect using the idEffect field and optionally a binding threshold and the number of receptors can be added. A reference to the source of the data can be stored in the reference field.

Table aliases: MolecularDockingModels, MolecularDockingModel, BindingEnergyModels, BindingEnergyModel, RawMolecularDockingModels.

Table 154 Table definition for MolecularDockingModels.

Name	Type	Description	Aliases	Required
id	AlphaNumeric(50)	The unique identification code of the molecular docking model.	idMolecularDockingModel, idBindingEnergyModel	Yes
Name	AlphaNumeric(100)	The name of the molecular docking model.	Name	No
Description	AlphaNumeric(200)	Description of the molecular docking model.	Description	No
idEffect	AlphaNumeric(50)	The effect code, typically for the Molecular Initiating Event that is modelled	idEffect, EffectId, Effect	Yes
Threshold	Numeric	Threshold Molecular Docking binding energy (group membership = 1 when higher).		No
NumberOfReceptors	Integer	Example parameter needed for translating Molecular Docking binding energies to RPFs.		No
Reference	AlphaNumeric(200)	External reference(s) to sources containing more information about the molecular docking model.	References	No

Molecular docking binding energies

Molecular docking model binding energies per substance

Table aliases: MolecularBindingEnergies, MolecularBindingEnergy, BindingEnergies, BindingEnergy, MolecularDockingBindingEnergies, MolecularDockingBindingEnergy, RawMolecularBindingEnergies.

Table 155 Table definition for MolecularBindingEnergies.

Name	Type	Description	Aliases	Required
idMolecularDockingModel	AlphaNumeric(50)	The id of the molecular docking model or source.	idMolecularDocking, MolecularDockingModel	No
idSubstance	AlphaNumeric(50)	The code of the substance.	idSubstance, SubstanceId, SubstanceCode, Substance, idCompound, CompoundId, CompoundCode, Compound	Yes
BindingEnergy	Numeric	Molecular Docking binding energy.	MolecularDockingBindingEnergy	Yes