Libraries design strategy

Types of Library Design Strategies and Their Uses. 70... 

Physico-chemical properties and evaluation of potential safety liabilities are important aspects of the library design process. Predicted properties like hERG liability (45), compound aqueous solubility, etc. (46-48) have been extensively studied and included in various library design strategies (49, 50) as a part of multiple constraints optimisation. We have therefore further extended the ProSAR concept to take the library property profile into account in the design process. Several in-house calculated properties are considered these include a compound novelty check (that checks in in-house and external compound databases to see if the compound is novel), predicted aqueous solubility... 

Fig. 16.5. Library design strategies and features enabled in PGVL Hub.

Knowledge-based Combinatorial Library Design Strategies I 155... 

Thus, DOS of natural product-like libraries is a major area of current interest. Library design strategies have been divided into three general categories, according to the degree of structural similarity to natural products [34,35] (a) Libraries based on the core scaffold of an individual natural product,... 

FIGURE 3.3 Summary of a computer-aided library design strategy that aims at the generation of hybrid arrays that are focused on selected natural products and contain diverse natural and synthetic compounds. 

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