System, method and computer program product for fast and efficient searching of large chemical libraries
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United States of America Patent
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Aug 26, 2008
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N/A
app pub date -
Feb 18, 2000
filing date -
Feb 18, 2000
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Abstract
A system, method, and computer program product for fast and efficient searching of large virtual combinatorial libraries based on a fitness function. According to the method of the present invention, a first set of N reagent combinations are selected, for example, at random, from a virtual combinatorial library. Each reagent combination in the first set is then enumerated to produce a first set of enumerated compounds. M number of compounds of the first set of enumerated compounds are selected based on the fitness function. The M compounds are then deconvoluted into reagents to generate a focused library. Substantially every reagent combination associated with the focused library is enumerated to produce a second set of enumerated compounds. K number of compounds of the second set of enumerated compounds are then selected based on the fitness function. These K compounds represent a near optimal selection of compounds based on the fitness function.
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