Data processing: structural design – modeling – simulation – and em – Structural design
Reexamination Certificate
2006-08-22
2006-08-22
Zeman, Mary K. (Department: 1631)
Data processing: structural design, modeling, simulation, and em
Structural design
C702S019000, C702S020000, C707S793000
Reexamination Certificate
active
07096162
ABSTRACT:
The use for biological screening purposes of a subset (library) of a large combinatorially accessible chemical universe increases the efficiency of the screening process only if the subset contains members representative of the total diversity of the universe. In order to insure inclusion in the subset of molecules representing the total diversity of the universe under consideration, valid molecular descriptors which quantitatively reflect the diversity of the molecules in the universe are required. A unique validation method is used to examine both a new three dimensional steric metric and some prior art metrics. With this method, the relative usefulness/validity of individual metrics can be ascertained from their application to randomly selected literature data sets. By the appropriate application of validated metrics, the method of this invention selects a subset of a combinatorial accessible chemical universe such that the molecules of the subset are representative of all the diversity present in the universe and yet do not contain multiple members which represent the same diversity (oversample). The use of the neighborhood definition of a validated metric may also be used to combine (without oversampling the same diversity) any number of combinatorial screening libraries.
REFERENCES:
patent: 4642762 (1987-02-01), Fisanick
patent: 4811217 (1989-03-01), Tokizane et al.
patent: 5025388 (1991-06-01), Cramer et al.
patent: 5056035 (1991-10-01), Fujita
patent: 5157736 (1992-10-01), Boyer et al.
patent: 5270170 (1993-12-01), Schatz et al.
patent: 5307287 (1994-04-01), Cramer et al.
patent: 5345516 (1994-09-01), Boyer et al.
patent: 5386507 (1995-01-01), Teig et al.
patent: 5418944 (1995-05-01), DiPace et al.
patent: 5424963 (1995-06-01), Turner et al.
patent: 5434796 (1995-07-01), Weininger
patent: 5463564 (1995-10-01), Agrafiotis et al.
patent: 5500807 (1996-03-01), Lavin et al.
patent: 5526281 (1996-06-01), Chapman et al.
patent: 5555366 (1996-09-01), Teig et al.
patent: 5574656 (1996-11-01), Agrafiotis et al.
patent: 5577239 (1996-11-01), Moore et al.
patent: 5583973 (1996-12-01), DeLisi et al.
patent: 5619421 (1997-04-01), Venkataraman et al.
patent: 5703792 (1997-12-01), Chapman
patent: 6185506 (2001-02-01), Cramer et al.
patent: 6240374 (2001-05-01), Cramer et al.
patent: 2003/0009298 (2003-01-01), Pitman et al.
Cramer Richard D.
Patterson David E.
Weinberger Laurence
Zeman Mary K.
LandOfFree
Computer-implemented method of merging libraries of... does not yet have a rating. At this time, there are no reviews or comments for this patent.
If you have personal experience with Computer-implemented method of merging libraries of..., we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Computer-implemented method of merging libraries of... will most certainly appreciate the feedback.
Profile ID: LFUS-PAI-O-3696897