Information AboutQsar |
| CATEGORIES ABOUT QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP | |
| medicinal chemistry | |
| pharmacology | |
| cheminformatics | |
| paradoxes | |
| structure-activity relationship paradox | |
|
The biological activity of molecules is usually measured in Assay s to establish the level of inhibition of particular Signal Transduction or Metabolic Pathway s. Chemicals can also be biologically active by being Toxic . Drug Discovery often involves the use of QSAR to identify chemical structures that could have good inhibitory effects on specific Targets and have low Toxicity (non-specific activity). Of special interest is the prediction of LogP , which is an important measure used in identifying " Drug-likeness " according to Lipinski's Rule Of Five . While many Quantitative Structure Activity Relationship analyses involve the interactions of a family of molecules with an . In this study, a Wild-type Antibody specific for Lysozyme and 17 single and double Mutants of the antibody were investigated. Quantitative models for the affinity of the antibody- Antigen interaction were developed. 3D-QSAR is a specialization concerned with three-dimensional quantitative structure-activity relationships by methods such as protein crystallography. It uses computers rather than experimental constants and is concerned with the overall molecule rather than a single substituent. It examines the steric fields (shape of the molecule) and the electrostatic fields. ''Note:'' QSAR is pronounced "q-sar" or "quasar". SEE ALSO
EXTERNAL LINKS
|
|
|