Add to ORKGA drug molecule should bind to its target with high affinity and selectivity. Since the binding affinity is a combined function of the binding enthalpy and the binding entropy, extremely high affinity requires that both terms contribute favorably to binding. The binding enthalpy, however, is notoriously more difficult to optimize than the binding entropy, a fact that has resulted in thermodynamically-unbalanced molecules that do not achieve optimal potency. In fact, with current technologies, the enthalpic optimization of drug candidates may take years and only appear in second-generation products. Within that context, it is not surprising that structure/activity relationships (SAR) that explicitly incorporate the interplay between enthalpy...
Drug-receptor binding thermodynamics has proved to be a valid tool for pharmacological and pharmaceu...
Here we present a novel, end-point method using the dead-end-elimination and A* algorithms to effici...
Receptor binding thermodynamics is a powerful tool to gain deep insight, at the molecular level, of ...
Thermodynamics of ligand binding is influenced by the interplay between enthalpy and entropy contrib...
Introduction: Drug discovery is a challenging endeavor requiring the interplay of many different res...
The use of ligand binding thermodynamics has been proposed as a potential success factor to accelera...
The present commentary surveys the methods for obtaining the thermodynamic parameters of the drug-re...
In drug discovery, active compounds identified by screening or other approaches usually bind to thei...
Introduction: Drug discovery is a challenging endeavor requiring the interplay of many different res...
The thermodynamic parameters (Delta G degrees, Delta H degrees, Delta S degrees) of the drug-recepto...
Here we present a novel, end-point method using the dead-end-elimination and A* algorithms to effici...
Determination of drug-receptor binding constants (association, KA, or dissociation, KD = l/KA) by ra...
A key part of drug design and development is the optimization of molecular interactions between an e...
A key part of drug design and development is the optimization of molecular interactions between an e...
Lead optimization focuses on binding-affinity improvement. If a flat structure–activity relationship...
Drug-receptor binding thermodynamics has proved to be a valid tool for pharmacological and pharmaceu...
Here we present a novel, end-point method using the dead-end-elimination and A* algorithms to effici...
Receptor binding thermodynamics is a powerful tool to gain deep insight, at the molecular level, of ...
Thermodynamics of ligand binding is influenced by the interplay between enthalpy and entropy contrib...
Introduction: Drug discovery is a challenging endeavor requiring the interplay of many different res...
The use of ligand binding thermodynamics has been proposed as a potential success factor to accelera...
The present commentary surveys the methods for obtaining the thermodynamic parameters of the drug-re...
In drug discovery, active compounds identified by screening or other approaches usually bind to thei...
Introduction: Drug discovery is a challenging endeavor requiring the interplay of many different res...
The thermodynamic parameters (Delta G degrees, Delta H degrees, Delta S degrees) of the drug-recepto...
Here we present a novel, end-point method using the dead-end-elimination and A* algorithms to effici...
Determination of drug-receptor binding constants (association, KA, or dissociation, KD = l/KA) by ra...
A key part of drug design and development is the optimization of molecular interactions between an e...
A key part of drug design and development is the optimization of molecular interactions between an e...
Lead optimization focuses on binding-affinity improvement. If a flat structure–activity relationship...
Drug-receptor binding thermodynamics has proved to be a valid tool for pharmacological and pharmaceu...
Here we present a novel, end-point method using the dead-end-elimination and A* algorithms to effici...
Receptor binding thermodynamics is a powerful tool to gain deep insight, at the molecular level, of ...