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So, for example, you might have opening up IP today – we and others are opening up more compound libraries for more research into difficult disease areas.
Graphical abstract Selecting diverse compound libraries with scaffold analyses.
Computer-aided drug discovery traditionally utilizes large compound libraries.
The models were used for molecular docking studies with small compound libraries.
Figure 3 Workflow for the template-based combinatorial enumeration of virtual compound libraries.
Figure 2 Lipid categories amenable to the combinatorial enumeration of virtual compound libraries.
Apparently, many studies discussed above illustrate that many compound libraries do not have enough scaffold diversity.
A variety of software packages are available for the combinatorial enumeration of virtual compound libraries.
Multiple structural representations are needed for a comprehensive assessment of the diversity of compound libraries.
The CSFP is a good way to analyze the diversity for large compound libraries.
Using predictions for large datasets (e.g. compound libraries) allows us to overcome the data limitation problem.
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