Computer aided drug designing aims for medical chemistry that designs methods in modern medicinal chemistry such that its’ cost with respect to depletes and it uses one fastest growing approach of pharmacophore modeling. Pharmacophore modeling is a technique where a large number of molecules can be filtered and segregate molecules on few or more identical features. Or in other words, pharmacophore model is a geometrical illustration of chemical functionalities which are needed for ligand and protein to interact. It especially helps in the case where the structural data f the target receptor is not available. This concept plays a very important role in drug discovery.
The method of pharamacophore modelling overcome the limitation of experimental lead structure determination as it enables better understanding about the important interactions (target-ligand), also provides high number of hits as compared to the hit obtained from experimental method.
There are different types of pharmacophore modeling .First is ligand-based and second is receptor-based. One of the approach for pharmacophore is structure based designing, where on the bases of chemical features for 3D arrangements, molecules are aligned. Also, it can be applied in 3D QSAR to develop related models for test and experiment(s).
Other applications of pharmacophore are -Structurally potential molecules can also be retrieved from structural databases using pharamacophores, designing of molecules or assessment of similarity and dis-similarity of molecule in library(s). Although, pharmacophoric features and techniques for alignment used will also define the felicitousness of the model generated with pharmacophore modelling. Various pharmacophore online servers available are- PharmaGist, LigandScout, MOE, Catalyst etc..but as per work done till now using this approach, there is a scope for improvements for better and optimized models.
References:
1.https://www.ncbi.nlm.nih.gov/pubmed/18190860
2.https://www.ncbi.nlm.nih.gov/pubmed/11472240
