Ligand efficiency and lead optimization / 药学学报
Acta Pharmaceutica Sinica
;
(12): 1755-1762, 2013.
Article
in Chinese
| WPRIM
| ID: wpr-298014
ABSTRACT
Pharmacological activity and druggability are two pivotal factors in drug innovation, which are respectively determined by the microscopic structure and macroscopic property of a molecule. Since structural optimization consists in a molecular operation in the space with multi-dimensions, and there exists a body of uncertainties for transduction from in vitro activity into in vivo pharmacological response. It is necessary for early stage in lead optimization to evaluate compound quality or efficiency using a kind of metrics containing multi-parameters. On the basis of the describing parameters of activity and druggability, this overview deals with the roles of thermodynamic signatures and binding kinetics of drug-receptor interactions in optimizing quality of compounds, signifying the significance in optimization of microscopic structures for drug discovery.
Full text:
Available
Index:
WPRIM (Western Pacific)
Main subject:
Pharmacology
/
Protein Binding
/
Receptors, Drug
/
Structure-Activity Relationship
/
Thermodynamics
/
Pharmacokinetics
/
Pharmaceutical Preparations
/
Drug Design
/
Molecular Structure
/
Chemistry
Type of study:
Prognostic study
Language:
Chinese
Journal:
Acta Pharmaceutica Sinica
Year:
2013
Type:
Article
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