Method, system, and computer program product for analyzing...

Data processing: measuring – calibrating – or testing – Measurement system in a specific environment – Biological or biochemical

Reexamination Certificate

Rate now

  [ 0.00 ] – not rated yet Voters 0   Comments 0

Details

C702S020000, C702S022000, C702S027000, C702S030000, C707S793000, C703S011000, C435S006120, C435S091500

Reexamination Certificate

active

07054757

ABSTRACT:
The invention provides for in silico analysis of a virtual combinatorial library. Mapping coordinates for a training subset of products in the combinatorial library, and features of their building blocks, are obtained. A supervised machine learning approach is used to infer a mapping function ƒ that transforms the building block features for each product in the training subset of products to the corresponding mapping coordinates for each product in the training subset of products. The mapping function ƒ is then encoded in a computer readable medium. The mapping function ƒ can be retrieved and used to generate mapping coordinates for any product in the combinatorial library from the building block features associated with the product.

REFERENCES:
patent: 4773099 (1988-09-01), Bokser
patent: 4811217 (1989-03-01), Tokizane et al.
patent: 4859736 (1989-08-01), Rink
patent: 4908773 (1990-03-01), Pantoliano et al.
patent: 4935875 (1990-06-01), Shah et al.
patent: 4939666 (1990-07-01), Hardman
patent: 5010175 (1991-04-01), Rutter et al.
patent: 5025388 (1991-06-01), Cramer, III et al.
patent: 5095443 (1992-03-01), Watanabe
patent: 5155801 (1992-10-01), Lincoln
patent: 5167009 (1992-11-01), Skeirik
patent: 5181259 (1993-01-01), Rorvig
patent: 5240680 (1993-08-01), Zuckermann et al.
patent: 5260882 (1993-11-01), Blanco et al.
patent: 5265030 (1993-11-01), Skolnick et al.
patent: 5270170 (1993-12-01), Schatz et al.
patent: 5288514 (1994-02-01), Ellman
patent: 5307287 (1994-04-01), Cramer, III et al.
patent: 5323471 (1994-06-01), Hayashi
patent: 5331573 (1994-07-01), Balaji et al.
patent: 5434796 (1995-07-01), Weininger
patent: 5436850 (1995-07-01), Eisenberg et al.
patent: 5442122 (1995-08-01), Noda et al.
patent: 5463564 (1995-10-01), Agrafiotis et al.
patent: 5499193 (1996-03-01), Sugawara et al.
patent: 5519635 (1996-05-01), Miyake et al.
patent: 5524065 (1996-06-01), Yagasaki
patent: 5526281 (1996-06-01), Chapman et al.
patent: 5545568 (1996-08-01), Ellman
patent: 5549974 (1996-08-01), Holmes
patent: 5553225 (1996-09-01), Perry
patent: 5565325 (1996-10-01), Blake
patent: 5574656 (1996-11-01), Agrafiotis et al.
patent: 5585277 (1996-12-01), Bowie et al.
patent: 5598510 (1997-01-01), Castelaz
patent: 5602755 (1997-02-01), Ashe et al.
patent: 5602938 (1997-02-01), Akiyama et al.
patent: 5612895 (1997-03-01), Balaji et al.
patent: 5621861 (1997-04-01), Hayashi et al.
patent: 5634017 (1997-05-01), Mohanty et al.
patent: 5635598 (1997-06-01), Lebl et al.
patent: 5670326 (1997-09-01), Beutel
patent: 5679582 (1997-10-01), Bowie et al.
patent: 5684711 (1997-11-01), Agrafiotis et al.
patent: 5703792 (1997-12-01), Chapman
patent: 5712171 (1998-01-01), Zambias et al.
patent: 5712564 (1998-01-01), Hayosh
patent: 5734796 (1998-03-01), Pao
patent: 5736412 (1998-04-01), Zambias et al.
patent: 5740326 (1998-04-01), Boulet et al.
patent: 5789160 (1998-08-01), Eaton et al.
patent: 5807754 (1998-09-01), Zambias et al.
patent: 5811241 (1998-09-01), Goodfellow et al.
patent: 5832494 (1998-11-01), Egger et al.
patent: 5858660 (1999-01-01), Eaton et al.
patent: 5861532 (1999-01-01), Brown et al.
patent: 5866334 (1999-02-01), Beutel
patent: 5901069 (1999-05-01), Agrafiotis et al.
patent: 5908960 (1999-06-01), Newlander
patent: 5933819 (1999-08-01), Skolnick et al.
patent: 6014661 (2000-01-01), Ahlberg et al.
patent: 6026397 (2000-02-01), Sheppard
patent: 6037135 (2000-03-01), Kubo et al.
patent: 6049797 (2000-04-01), Guha et al.
patent: 6185506 (2001-02-01), Cramer et al.
patent: 6240374 (2001-05-01), Cramer et al.
patent: 6295514 (2001-09-01), Agrafiotis et al.
patent: 0 355 266 (1990-02-01), None
patent: 0 355 628 (1990-02-01), None
patent: 0 770 876 (1997-05-01), None
patent: 0 818 744 (1998-01-01), None
patent: WO 91/19735 (1991-12-01), None
patent: WO 92/00091 (1992-01-01), None
patent: WO 93/20242 (1993-10-01), None
patent: WO 94/28504 (1994-12-01), None
patent: WO 95/01606 (1995-01-01), None
patent: WO 97/09342 (1997-03-01), None
patent: WO 97/20952 (1997-06-01), None
patent: WO 97/27559 (1997-07-01), None
patent: WO 98/20437 (1998-05-01), None
patent: WO 98/20459 (1998-05-01), None
patent: WO 99/35599 (1999-07-01), None
Agrafiotis et al. Nonlinear Mapping Network J. Chem. Inf. Comput. Sci. Nov.-Dec. 2000, vol. 40, p. 1356-1362.
Cohen et al. “Molecular Modeling Software and Methods for Medicinal Chemistry,” J. of Med. Chem., vol. 33, No. 3, pp. 883-894 (Mar. 1990).
Linusson et al., “Statistical Molecular Design of Building Blocks for Combinatorial Chemistry,” J. Med. Chem., vol. 43, No. 7, pp. 1320-1328 (Mar. 2000).
Rotstein et al., “GroupBuild: A Fragment-Based Method forDe NovoDrug Design,” J. Med. Chem., vol. 36, No. 12, pp. 1700-1710 (Jun. 1993).
Borg, Ingwer and Groenen, Patrick,Modern Multidimensional Scaling Theory and Applications,Springer Series in Statistics, 1997, entire book submitted.
Agrafiotis, D.K. et al., “Advances in diversity profiling and combinatorial series design,”Molecular Diversity,Kluwer Academic Publishers, vol. 4, 1999, pp. 1-22.
Agrafiotis, D.K. and Lobanov, V.S., “An Efficient Implementation of Distance-Based Diveristy Measures Based onk-dTrees,”Journal of Chemical Information and Computer Science,American Chemical Society, vol. 39, No. 1, Jan./Feb. 1999, pp. 51-58.
Agrafiotis, D.K. and Lobanov, V.S., “Bridging The Gap Between Diversity And QSAR,”Abstracts of Papers Part 1: 215th ACS National Meeting,American Chemical Society, Mar. 29-Apr. 2, 1998, p. 181-COMP.
Agrafiotis, D.K. and Jaeger, E.P., “Directed Diversity®: An Operating System For Combinatorial Chemistry,”Abstracts of Papers Part 1: 211th ACS National Meeting,American Chemical Society, Mar. 24-28, 1996, p. 46-COMP.
Agrafiotis, D.K., “Diversity of Chemical Libraries,”Encyclopedia of Computational Chemistry,John Wiley & Sons Ltd, vol. 1:A-D, 1998, pp. 742-761.
Agrafiotis, D.K., “On the Use of Information Theory for Assessing Molecular Diversity,”Journal of Chemical Information and Computer Science,American Chemical Society, vol. 37, No. 3, May/Jun. 1997, pp. 576-580.
Agrafiotis, D.K. et al., “Parallel QSAR,”Abstracts of Papers Part 1: 217th ACS National Meeting,Mar. 21-25, 1999, p. 50-COMP.
Agrafiotis, D.K. et al., “PRODEN: A New Program for Calculating Integrated Projected Populations,”Journal of Computational Chemistry,John Wiley & Sons, Inc., vol. 11, No. 9, Oct. 1990, pp. 1101-1110.
Agrafiotis, D.K. and Jaeger, E.P., “Stochastic Algorithms for Exploring Molecular Diversity,”Abstracts of Papers Part 1: 213th ACS National Meeting,American Chemical Society, Apr. 13-17, 1997, p. 16-CINF.
Agrafiotis, D., “Theoretical Aspects of the Complex: Arts and New Technologies,”Applications and Impacts Information Processing '94,North-Holland, vol. II, 1994, pp. 714-719.
Biswas, G. et al., “Evaluation of Projection Algorithms,”IEEE Transactions On Pattern Analysis And Machine Intelligence,IEEE Computer Society, vol. PAMI-3, No. 6, Nov. 1981, pp. 701-708.
Bonchev, D. and Trinajstić, N., “Information theory, distance matrix, and moecular branching,”The Journal of Chemical Physics,American Institute of Physics, vol. 67, No. 10, Nov. 15, 1977, pp. 4517, 4520-4533.
Chang, C.L. and Lee, R.C.T., “A Heuristic Relaxation Method for Nonlinear Mapping in Cluster Analysis,”IEEE Transactions on Systems, Man, and Cybernetics,IEEE Systems, Man, and Cybernetics Society, vol. SMC-3, Mar. 1973, pp. 197-200.
Cramer, R.D. et al., “Virtual Compound Libraries: A New Approach to Decision Making in Molecular Discovery Research,”J. Chem. Inf. Comput. Sci.,American Chemical Society, vol. 38, No. 6, Nov./Dec. 1998, pp. 1010-1023.
DeMers, D. and Cottrell, G., “Non-Linear Dimensionality Reduction,”Advances in Neural Information Processing Systems,vol. 5, 1993, pp. 580-587.
Frey, P.W. and Slate, D.J., “Letter Recognition Using Holland-Style Adaptive Classifiers

LandOfFree

Say what you really think

Search LandOfFree.com for the USA inventors and patents. Rate them and share your experience with other people.

Rating

Method, system, and computer program product for analyzing... does not yet have a rating. At this time, there are no reviews or comments for this patent.

If you have personal experience with Method, system, and computer program product for analyzing..., we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Method, system, and computer program product for analyzing... will most certainly appreciate the feedback.

Rate now

     

Profile ID: LFUS-PAI-O-3639239

  Search
All data on this website is collected from public sources. Our data reflects the most accurate information available at the time of publication.