Diversity pharmacophore-based

The phase transition boundaries (phase envelope) of adamantane need to be investigated and constmcted. Predictable and diverse geometries are important features for molecular self-assembly and pharmacophore-based dmg design. Incorporation of higher diamondoids in solid-state systems and polymers should provide high-temperature stability, a property already found in polymers synthesized from lower diamondoids. 

Pharmacophore fingerprints derived from complementary site points to a target binding site have been used as a quantification of "biological diversity /structure-based diversity... 

Other common descriptors derived from substructure-based methods are discussed below. Among these, hash structural codes, structural keys, and fingerprints are mostly applied in virtual screening and substructure searching, whereas pharmacophore-based descriptors are more successful in similarity/diversity analysis and QSAR/QSPR studies. 

Total Pharmacophore Diversity fingerprints = ToPD fingerprints substructure descriptors (0 pharmacophore-based descriptors)... 

In early pharmacophore-based studies, computational models of pharmacophores vere mainly deduced manually, assisted through the use of simple interactive molecular graphics visualization programs. Later on, the diversity and steadily growling complexity of molecular structures that characterize drug discovery led to the development of sophisticated computer programs for the determination, manipulation, and use of pharmacophore models. A considerable number of books, book sections, and reviews on the pharmacophore approach have been published [7-14], the most recent comprehensive one being by Leach et al. [15]. 

As mentioned above, vfith respect to model selectivity and database size, hit lists of pharmacophore-based screenings can comprise tens to thousands of small molecules and can be prioritized and filtered by conformer-to-model alignment scores. For further filtering of hit lists, postprocessing methods using criteria for lead- and druglikeness, as well as structural diversity analysis, are available. 

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