Combinatorial chemistry technology: method – library – apparatus – Method of screening a library – In silico screening
Reexamination Certificate
2000-02-18
2008-08-26
Clow, Lori A (Department: 1631)
Combinatorial chemistry technology: method, library, apparatus
Method of screening a library
In silico screening
C702S019000, C702S020000, C702S027000
Reexamination Certificate
active
07416524
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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Agrafiotis Dimitris K.
Lobanov Victor S.
Salemme Francis R.
Clow Lori A
Johnson & Johnson Pharmaceutical Research & Developmen
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