Predicts the binding affinity of a ligand pose from its GRAIL descriptor vector. More...

#include <BindingAffinityCalculator.hpp>

Public Types
enum	AffinityMeasure { PKD , PKI , PKD_PKI }
	Specifies the affinity measure the prediction targets. More...

Public Member Functions
	BindingAffinityCalculator ()
	Constructs the `BindingAffinityCalculator` instance. More...

double	operator() (const Math::DVector &grail_descr, AffinityMeasure measure) const
	Predicts the binding affinity from the given GRAIL descriptor. More...

Detailed Description

Predicts the binding affinity of a ligand pose from its GRAIL descriptor vector.

The prediction is performed using a pre-trained regression model that takes a GRAIL descriptor as input and returns a binding affinity estimate. The targeted affinity measure ( \( pK_d \), \( pK_i \), or a combined \( pK_d/pK_i \) model) is selected at call time via the AffinityMeasure argument.

Member Enumeration Documentation

◆ AffinityMeasure

enum CDPL::GRAIL::BindingAffinityCalculator::AffinityMeasure

Specifies the affinity measure the prediction targets.

Enumerator
PKD	\( pK_d \) (dissociation constant).
PKI	\( pK_i \) (inhibition constant).
PKD_PKI	Combined \( pK_d/pK_i \) model.

Constructor & Destructor Documentation

◆ BindingAffinityCalculator()

CDPL::GRAIL::BindingAffinityCalculator::BindingAffinityCalculator ( )

inline

Constructs the BindingAffinityCalculator instance.

Member Function Documentation

◆ operator()()

double CDPL::GRAIL::BindingAffinityCalculator::operator()	(	const Math::DVector &	grail_descr,
		AffinityMeasure	measure
	)		const

Predicts the binding affinity from the given GRAIL descriptor.

Parameters

grail_descr	The GRAIL descriptor vector of the ligand pose.
measure	The targeted affinity measure.

Returns: The predicted binding affinity.

The documentation for this class was generated from the following file:

BindingAffinityCalculator.hpp

Public Types