Substructures Pharmacophore Identification

Before addressing some aspects of, broadly speaking, ligand-receptor interactions, a critical evaluation of protein structure determination was felt in order. This is then followed by accounts of docking and scoring, pharmacophore identification 3D searching, substructure searching, and molecular descriptors. 

In contrast, the library designed on the basis of substructure descriptors as well as the autocorrelation-based library show a significant increase of hit rates. These descriptor sets can be used for identification of pharmacophore patterns and are applicable for selection of active compounds from a virtual library. 

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