Virtual receptor

Figure 13.5 Structures of the analyzed thiazino[3,4-c][l,2,4]oxadiazol-3-ones and the virtual receptor scheme obtained from statistical analysis of GRIND descriptors (distances are expressed in A). This illustration is a greatly modified version after a previously published figure [130],...

Two field functions are used to create the shape of the virtual receptor, namely the van der Waals field function and the Wyvill field function. Each field source corresponds to an atom. The van der Waals field function generated by the atom i at distance is... 

Five pharmacophore point types are used to generate PDT fingerprints hydrogen-bond acceptor atom, hydrogen-bond donor atom, acceptor site, donor site, and hydrophobic center. While donor and acceptor atoms are part of the molecule, site points refer to interaction points located on a virtual receptor defined by geometrical criteria [Martin, Bures et al., 1993]. Interfeature distances from 2.5 to 15.0 A are divided into 27 distance bins of equal width (i.e.,... 

Fig. 3. Dynamic generation of virtual combinatorial libraries. Top Casting process receptor-induced self-assembly of the complementary substrate from a collection of components serving as building blocks it amounts to the selection of the optimal substrate from a virtual substrate hbrary. Bottom Molding process substrate-induced self-assembly of the complementary receptor from a collection of structural components it amounts to the selection of the optimal receptor from a virtual receptor Hbrary. The diverse potential constituents of the Hbraries center, top and bottom) are either covalently Unked or noncovalently bound, reversibly generated species that may or may not exist in significant amount(s) in the free state, in absence of the partner. The components may either be directly connected or assemble reversibly on polyfunctional supporting frameworks of various structural types.

Developing mathematical models of targets such as receptors or enzymes (virtual receptors) to allow screening of existing chemical databases... 

Using these virtual receptors in conjunction with very large virtual libraries (databases of compounds for which synthesis is possible) to find interesting and unexplored structural motifs, which can form the focus of real combinatorial libraries... 

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