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Data mining lead compounds

The Fingerprint-based Lead Identification Protocol (FLIP) [23] uses the information about the known or potential active site of a protein to data mine compound collections to select compounds that are likely to bind to the defined active site. [Pg.196]

Our iterative ion channel library design process is outlined in Figure 8.13. Retrieval and critical review of literature and in-house data on ion channel modulators resulted in a collection of valuable lead compounds, suitable for 2D and 3D database mining in internal and external compound collections. Among others, we took into account calcium channel blockers like Clonidine, chloride channel blockers, potassium channel openers, K(ATP) channel blocker and openers (e.g., Glibenclamide), and NHE-1 inhibitors. [Pg.236]

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See also in sourсe #XX -- [ Pg.132 ]



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Data mining

Lead compounds

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