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- W2951567991 abstract "Combinatorial chemistry is widely used in drug discovery. Once a lead compound has been identified, a series of R-groups and reagents can be selected and combined to generate new potential drugs. The combinatorial nature of this problem leads to chemical libraries containing usually a very large number of virtual compounds, far too large to permit their chemical synthesis. Therefore, one often wants to select a subset of “good” reagents for each R-group of reagents and synthesize all their possible combinations. In this research, one encounters some difficulties. First, the selection of reagents has to be done such that the compounds of the resulting sublibrary simultaneously optimize a series of chemical properties. For each compound, a desirability index, a concept proposed by Harrington,20 is used to summarize those properties in one fitness value. Then a loss function is used as objective criteria to globally quantify the quality of a sublibrary. Second, there are a huge number of possible sublibrarie..." @default.
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- W2951567991 date "2005-08-09" @default.
- W2951567991 modified "2023-09-23" @default.
- W2951567991 title "A Fast Exchange Algorithm for Designing Focused Libraries in Lead Optimization." @default.
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- W2951567991 doi "https://doi.org/10.1002/chin.200532214" @default.
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