Source: http://www.google.com/patents/US6671627?dq=6317900
Timestamp: 2015-04-01 08:55:34
Document Index: 747381314

Matched Legal Cases: ['art 1', 'art 1', 'art 1', 'art 1', 'art 1', 'art 1', 'art 1']

Patent US6671627 - Method and computer program product for designing combinatorial arrays - Google PatentsSearch Images Maps Play YouTube News Gmail Drive More »Sign inAdvanced Patent SearchPatentsA greedy method for designing combinatorial arrays. An array of reagents are initially selected from a list of candidate reagents in a combinatorial library. The reagents in the array that maximize a design objective are determined in an iterative manner, by examining each variation site in the combinatorial...http://www.google.com/patents/US6671627?utm_source=gb-gplus-sharePatent US6671627 - Method and computer program product for designing combinatorial arraysAdvanced Patent SearchPublication numberUS6671627 B2Publication typeGrantApplication numberUS 09/794,106Publication dateDec 30, 2003Filing dateFeb 28, 2001Priority dateFeb 29, 2000Fee statusPaidAlso published asUS20010029026, WO2001065462A2, WO2001065462A3Publication number09794106, 794106, US 6671627 B2, US 6671627B2, US-B2-6671627, US6671627 B2, US6671627B2InventorsDimitris K. Agrafiotis, Victor S. Lobanov, Francis Raymond SalemmeOriginal Assignee3-D Pharmaceuticals, Inc.Export CitationBiBTeX, EndNote, RefManPatent Citations (74), Non-Patent Citations (169), Classifications (11), Legal Events (3) External Links: USPTO, USPTO Assignment, EspacenetMethod and computer program product for designing combinatorial arrays
Patent CitationsCited PatentFiling datePublication dateApplicantTitleUS4773099Oct 10, 1985Sep 20, 1988The Palantir CorporationPattern classification means for use in a pattern recognition systemUS4811217Mar 25, 1986Mar 7, 1989Japan Association For International Chemical InformationMethod of storing and searching chemical structure dataUS4859736Mar 21, 1988Aug 22, 1989Ciba-Geigy CorporationSynthetic polystyrene resin and its use in solid phase peptide synthesisUS4908773Apr 6, 1987Mar 13, 1990Genex CorporationComputer designed stabilized proteins and method for producing sameUS4935875Feb 13, 1989Jun 19, 1990Data Chem, Inc.Chemical analyzerUS4939666Sep 2, 1987Jul 3, 1990Genex CorporationIncremental macromolecule construction methodsUS5010175May 2, 1988Apr 23, 1991The Regents Of The University Of CaliforniaReacting activated amino acids with an acceptor amino acid or peptide in relative concentrations based on relative coupling constants so that the resulting mixture of peptides contains each peptide in predictable amountsUS5025388Aug 26, 1988Jun 18, 1991Cramer Richard D IiiComparative molecular field analysis (CoMFA)US5155801Oct 9, 1990Oct 13, 1992Hughes Aircraft CompanyClustered neural networksUS5167009Aug 3, 1990Nov 24, 1992E. I. Du Pont De Nemours & Co. (Inc.)On-line process control neural network using data pointersUS5181259Sep 25, 1990Jan 19, 1993The United States Of America As Represented By The Administrator Of The National Aeronautics And Space AdministrationGeneral method of pattern classification using the two domain theoryUS5240680Dec 19, 1991Aug 31, 1993Chiron CorporationAutomated apparatus for use in peptide synthesisUS5260882Jan 2, 1991Nov 9, 1993Rohm And Haas CompanyProcess for the estimation of physical and chemical properties of a proposed polymeric or copolymeric substance or materialUS5265030Aug 19, 1992Nov 23, 1993Scripps Clinic And Research FoundationSystem and method for determining three-dimensional structures of proteinsUS5270170Oct 16, 1991Dec 14, 1993Affymax Technologies N.V.Peptide library and screening methodUS5288514Sep 14, 1992Feb 22, 1994The Regents Of The University Of CaliforniaLinking a protected 2-aminobenzophenone to a substrate; deprotecting and reacting with an amino acid; cyclization; removal from substrate; screeningUS5307287Jun 17, 1991Apr 26, 1994Tripos Associates, Inc.Comparative molecular field analysis (COMFA)US5323471Mar 30, 1992Jun 21, 1994Atr Auditory And Visual Perception Research LaboratoriesPattern recognition apparatus and pattern learning apparatus employing neural net including excitatory element-inhibitory element pair couplingsUS5331573Dec 14, 1990Jul 19, 1994Balaji Vitukudi NMethod of design of compounds that mimic conformational features of selected peptidesUS5434796Jun 30, 1993Jul 18, 1995Daylight Chemical Information Systems, Inc.Method and apparatus for designing molecules with desired properties by evolving successive populationsUS5436850Mar 28, 1994Jul 25, 1995The Regents Of The University Of CaliforniaMethod to identify protein sequences that fold into a known three-dimensional structureUS5442122Nov 3, 1993Aug 15, 1995Shimadzu CorporationDibenzosuberyl and dibenzosuberenyl derivativesUS5463564Sep 16, 1994Oct 31, 19953-Dimensional Pharmaceuticals, Inc.System and method of automatically generating chemical compounds with desired propertiesUS5499193Jun 21, 1993Mar 12, 1996Takeda Chemical Industries, Ltd.Automated synthesis apparatus and method of controlling the apparatusUS5519635Sep 6, 1994May 21, 1996Hitachi Ltd.Apparatus for chemical analysis with detachable analytical unitsUS5524065Jul 25, 1994Jun 4, 1996Canon Kabushiki KaishaMethod and apparatus for pattern recognitionUS5526281Oct 28, 1994Jun 11, 1996Arris Pharmaceutical CorporationMachine-learning approach to modeling biological activity for molecular design and to modeling other characteristicsUS5545568Dec 2, 1993Aug 13, 1996The Regents Of The University Of CaliforniaSolid phase and combinatorial synthesis of compounds on a solid supportUS5549974Jun 23, 1994Aug 27, 1996Affymax Technologies NvImmobilizationUS5553225Oct 25, 1994Sep 3, 1996International Business Machines CorporationMethod and apparatus for combining a zoom function in scroll bar slidersUS5565325Jun 1, 1995Oct 15, 1996Bristol-Myers Squibb CompanyIterative methods for screening peptide librariesUS5574656Sep 28, 1995Nov 12, 19963-Dimensional Pharmaceuticals, Inc.System and method of automatically generating chemical compounds with desired propertiesUS5585277Mar 21, 1995Dec 17, 1996Scriptgen Pharmaceuticals, Inc.Determining ability of test ligands to increase the ratio of folded target protein to unfolded target protein; testing for possible pharmaceutical effectivenessUS5602755Jun 23, 1995Feb 11, 1997Exxon Research And Engineering CompanyMethod for predicting chemical or physical properties of complex mixturesUS5602938May 20, 1994Feb 11, 1997Nippon Telegraph And Telephone CorporationMethod of generating dictionary for pattern recognition and pattern recognition method using the sameUS5612895Apr 21, 1995Mar 18, 1997Balaji; Vitukudi N.Method of rational drug design based on ab initio computer simulation of conformational features of peptidesUS5634017Jun 21, 1996May 27, 1997International Business Machines CorporationComputer system and method for processing atomic data to calculate and exhibit the properties and structure of matter based on relativistic modelsUS5635598Jun 21, 1994Jun 3, 1997Selectide CorporationSelectively cleavabe linners based on iminodiacetic acid esters for solid phase peptide synthesisUS5670326Jun 7, 1995Sep 23, 1997Pharmagenics, Inc.Reiterative method for screening combinatorial librariesUS5679582Jun 21, 1994Oct 21, 1997Scriptgen Pharmaceuticals, Inc.Screening method for identifying ligands for target proteinsUS5684711Aug 15, 1996Nov 4, 19973-Dimensional Pharmaceuticals, Inc.System, method, and computer program for at least partially automatically generating chemical compounds having desired propertiesUS5703792Dec 13, 1994Dec 30, 1997Arris Pharmaceutical CorporationThree dimensional measurement of molecular diversityUS5712171Jan 20, 1995Jan 27, 1998Arqule, Inc.Method of generating a plurality of chemical compounds in a spatially arranged arrayUS5712564Dec 29, 1995Jan 27, 1998Unisys CorporationMagnetic ink recorder calibration apparatus and methodUS5736412May 17, 1996Apr 7, 1998Arqule, Inc.Method of generating a plurality of chemical compounds in a spatially arranged arrayUS5740326Jun 7, 1995Apr 14, 1998International Business Machines CorporationCircuit for searching/sorting data in neural networksUS5789160Jun 5, 1995Aug 4, 1998Nexstar Pharmaceuticals, Inc.Parallel selexUS5807754May 11, 1995Sep 15, 1998Arqule, Inc.Combinatorial synthesis and high-throughput screening of a Rev-inhibiting arylidenediamide arrayUS5811241Sep 13, 1995Sep 22, 1998Cortech, Inc.Method for preparing and identifying N-substitued 1,4-piperazines and N-substituted 1,4-piperazinedionesUS5832494May 17, 1996Nov 3, 1998Libertech, Inc.Method and apparatus for indexing, searching and displaying dataUS5858660Mar 20, 1996Jan 12, 1999Nexstar Pharmaceuticlas, Inc.Parallel selexUS5861532Mar 4, 1997Jan 19, 1999Chiron CorporationSolid-phase synthesis of N-alkyl amidesUS5866334Jul 16, 1996Feb 2, 1999Genzyme CorporationDetermination and identification of active compounds in a compound libraryUS5901069Aug 1, 1997May 4, 19993-Dimensional Pharmaceuticals, Inc.System, method, and computer program product for at least partially automatically generating chemical compounds with desired properties from a list of potential chemical compounds to synthesizeUS5908960Apr 27, 1998Jun 1, 1999Smithkline Beecham CorporationLibraries of compounds based upon a n-benzyl-n-alkyl-4-alkoxybenzamide, n-benzyl-n-alkyl-4-alkoxyphenylacetamide and n-benzyl-n-alkyl-3-(4-alkoxyphenyl)propionamide template toUS5933819May 23, 1997Aug 3, 1999The Scripps Research InstituteComputer-implemented methodUS6014661May 2, 1997Jan 11, 2000Ivee Development AbSystem and method for automatic analysis of data bases and for user-controlled dynamic queryingUS6037135Nov 29, 1993Mar 14, 2000Epimmune Inc.Methods for making HLA binding peptides and their usesUS6049797Apr 7, 1998Apr 11, 2000Lucent Technologies, Inc.Method, apparatus and programmed medium for clustering databases with categorical attributesUS6185506Jan 26, 1996Feb 6, 2001Tripos, Inc.Method for selecting an optimally diverse library of small molecules based on validated molecular structural descriptorsEP0355266A2Apr 27, 1989Feb 28, 1990Millipore CorporationApparatus for performing repetitive chemical reactionsEP0355628A1Aug 11, 1989Feb 28, 1990Siemens AktiengesellschaftProcess for chemically decontaminating the surface of a metallic construction element of a nuclear power plantEP0770876A1Oct 17, 1996May 2, 1997Scriptgen Pharmaceuticals, Inc.A screening method for identifying ligands for target proteinsEP0818744A2Jun 24, 1997Jan 14, 1998Proteus Molecular Design LimitedProcess for selecting candidate drug compoundsWO1991019735A1Jun 14, 1991Dec 15, 1991Paul A BartlettLibraries of modified peptides with protease resistanceWO1992000091A1Jul 1, 1991Jan 9, 1992Bioligand IncRandom bio-oligomer library, a method of synthesis thereof, and a method of use thereofWO1993020242A1Mar 30, 1993Oct 14, 1993Scripps Research InstEncoded combinatorial chemical librariesWO1994028504A1May 20, 1994Dec 8, 1994Arris PharmaceuticalA machine-learning approach to modeling biological activity for molecular design and to modeling other characteristicsWO1995001606A1Jun 29, 1994Jan 12, 1995Daylight Chem Inf Syst IncMethod and apparatus for designing molecules with desired properties by evolving successive populationsWO1997009342A1Sep 6, 1996Mar 13, 1997Scriptgen Pharm IncScreen for compounds with affinity for rnaWO1997020952A1Dec 6, 1996Jun 12, 1997Scriptgen Pharm IncA fluorescence-based screening method for identifying ligandsWO1997027559A1Jan 27, 1997Jul 31, 1997David E PattersonMethod of creating and searching a molecular virtual library using validated molecular structure descriptorsWO1998020437A2Nov 4, 1997May 14, 1998Dimensional Pharm IncSystem, method and computer program product for identifying chemical compounds having desired propertiesWO1998020459A1Nov 4, 1997May 14, 1998Dimensional Pharm IncSystem, method, and computer program product for the visualization and interactive processing and analysis of chemical dataNon-Patent CitationsReference1"3DP gains drug research patent", Chemistry in Britain, The Royal Society of Chemistry, vol. 32, No. 1, Jan. 1996, p. 22.2"Accelerate the Discovery Cycle with Chem-X!", Source and date of publication unclear, 2 pages.3Agrafiotis, D. K., "Stochastic Algorithms for Maximizing Molecular Diversity", Journal of Chemical Information and Computer Sciences, American Chemical Society, vol. 37, No. 5, 1997, pp. 841-851.4Agrafiotis, D., "Theoretical Aspects of the Complex: Arts and New Technologies," Applications and Impacts Information Processing '94, North-Holland, vol. II, 1994, pp. 714-719.5Agrafiotis, D.K. and Jaegar, E.P., "Directed Diversity(R): An Operating System For Combinatorial Chemistry," Abstracts of Paper Part 1: 211th ACS National Meeting, American Chemical Society, Mar. 24-28, 1996, p. 46-COMP.6Agrafiotis, D.K. and Jaegar, E.P., "Directed Diversity�: An Operating System For Combinatorial Chemistry," Abstracts of Paper Part 1: 211th ACS National Meeting, American Chemical Society, Mar. 24-28, 1996, p. 46-COMP.7Agrafiotis, 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.8Agrafiotis, D.K. and Lobanov, V.S., "An Efficient Implementation of Distance-Based Diversity Measures Based on k-d Trees," Journal of Chemical Information and Computer Science, American Chemical Society, vol. 39, No. 1, Jan./Feb. 1999, pp. 51-58.9Agrafiotis, 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.10Agrafiotis, D.K. et al., "Advances in diversity and combinatorial series design," Molecular Diversity, Kluwer Academic Publishers, vol. 4, 1999, pp. 1-22.11Agrafiotis, D.K. et al., "Parallel QSAR," Abstracts of Papers 1: 217th ACS National Meeting, Mar. 21-25, 1999, p. 50-COMP.12Agrafiotis, 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. 1101-1110.13Agrafiotis, D.K., "A New Method For Analyzing Protein Sequence Relationships Based ON Sammon Maps," Protein Science, Cambridge University Press, vol. 6, No. 2, Feb. 1997, pp. 287-293.14Agrafiotis, D.K., "Diversity of Chemical Libraries," Encyclopedia of Computational Chemistry, John Wiley & Sons Ltd, vol. 1:A-D, 1998, pp. 742-761.15Agrafiotis, 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. 576-580.16Agrafiotis, Dimitris K. and Lobanov, Victor S., "Ultrafast Algorithm for Designing Focused Combinatorial Arrays," Journal of Chemical Information and Computer Sciences, American Chemical Society, 2000, vol. 40, No. 4, pp. 1030-1038.17Ajay et al., "Can We Learn To Distinguish between 'Drug-Like' and 'Nondrug-like' Molecules?" J. Med. Chem., 1998, American Chemical Society, vol. 41, No. 18, pp. 3314-3324.18Ajay et al., "Can We Learn To Distinguish between �Drug-Like� and �Nondrug-like� Molecules?" J. Med. Chem., 1998, American Chemical Society, vol. 41, No. 18, pp. 3314-3324.19Alsberg, B.K. et al., "Classification of pyrolysis mass spectra by fuzzy multivariate rule induction-comparison with regression, K-nearest neighbour, neural and decision-tree methods", Analytica Chimica Acta, Elsevier Science B.V., vol. 348, No. 1-3, Aug. 20, 1997, pp. 389-407.20Amzel, L.M., "Structure-based drug design," Current Opinion in Biotechnology, vol. 9, No. 4, Aug. 1998, pp. 366-369.21Andrea, T.A. and Kalayeh, H., "Applications of Neural Networks in Quantitative Structure-Activity Relationships of Dihydrofolate Reductase Inhibitors", Journal of Medicinal Chemistry, American Chemical Society, vol. 34, No. 9, 1991, pp. 2824-2836.22Aoyama, T. and Ichikawa, H., "Obtaining the Correlation Indices between Drug Activity and Structural Parameters Using a Neural Network", Chemical & Pharmaceutical Bulletin, Pharmaceutical Society of Japan, vol. 39, No. 2, Feb. 1991, pp. 372-378.23Aoyama, T. et al., "Neural Networks Applied to Quantitative Structure-Activity Relationship Analysis", Journal of Medicinal Chemistry, American Chemical Society, vol. 33, No. 9, 1990, pp. 2583-2590.24Aoyama, T. et al., "Neural Networks Applied to Structure-Activity Relationships," Journal of Medicinal Chemistry, American Chemical Society, vol. 33., No. 3, 1990, pp. 905-908.25Barnard, John M. and Downs, Geoff M., "Computer representation and manipulation of combinatorial libraries," Perspectives in Drug Discovery and Design, Kluwer Academic Publishers, 1997, pp. 13-30.26Baum, R.M., "Combinatorial Approaches Provide Fresh Leads for Medicinal Chemistry", Chemical & Engineering News, American Chemical Society, Feb. 7, 1994, pp. 20-26.27Bellman, R.E., Adaptive Control Processes: A Guided Tour, Princeton Univ. Press, Princeton, NJ (1961), entire book submitted.28Bentley, J. L., "Multidimensional Binary Search Trees Used for Associative Searching", Communications of the ACM, Association for Computing Machinery, Inc., vol. 18, No. 9, Sep. 1975, pp. 509-517.29Bezdek, J.C., Pattern Recognition with Fuzzy Objective Function Algorithms, Plenum Press, New York, NY (1981), entire book submitted.30Biswas, 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. 701-708.31Blaney, J.M. and Martin, E.J., "Computational approaches for combinatorial library design and molecular diversity analysis," Current Opinion in Chemical Biology, Current Biology Ltd., vol. 1, No. 1, Jun. 1997, pp. 54-59.32Bonchev, D. and Trinajstic, N., "Information theory, distance matrix, and molecular branching," The Journal of Chemical Physics, American Institute of Physics, vol. 67, No. 10, Nov. 15, 1977, pp. 4517, 4520-4533.33Bonchev, D. and Trinajstić, N., "Information theory, distance matrix, and molecular branching," The Journal of Chemical Physics, American Institute of Physics, vol. 67, No. 10, Nov. 15, 1977, pp. 4517, 4520-4533.34Borg, Ingwar and Groenen, Patrick, Modern Multidimensional Scaling Theory and Applications, Springer Series in Statistics, 1997, entire book submitted.35Bottou, L. and Vapnik, V. "Local Learning Algorithms", Neural Computation, Massachusetts Institute of Technology, vol. 4, No. 6, Nov. 1992, pp. 888-900.36Boulu, L.G. and Crippen, G.M., "Voronol Binding Site Models: Calculation of Binding Modes and Influence of Drug Binding Data Accuracy", Journal of Computational Chemistry, John Wiley & Sons, Inc., vol. 10, No. 5, Jul./Aug. 1989, pp. 673-682.37Boulu, L.G. et al., "Voronoi Binding Site Model of a Polycyclic Aromatic Hydrocarbon Binding Protein", Journal of Medicinal Chemistry, American Chemical Society, vol. 33, No. 2, 1990, pp. 771-775.38Brint, Andrew T. and Willett, Peter, "Upperbound procedures for the identification of similar three-dimensional chemical structures," Journal of Computer-Aided Molecular Design, ESCOM Science Publishers B.V., vol. 2, No. 4, Jan. 1989, pp. 311-320.39Brown, R. D. and Martin, Y.C., "Use of Structure-Activity Data To Compare Structure-Based Clustering Methods and Descriptors for Use in Compound Selection", Journal of Chemical Information and Computer Sciences, vol. 36, No. 3, 1996, pp. 572-584.40Brown, Robert D. and Martin, Yvonne C., "Designing Combinatorial Library Mixtures Using a Genetic Algorithm," Journal of Medicinal Chemistry, American Chemical Society, vol. 40, No. 15, 1997, pp. 2304-2313.41Brown, Robert D. and Martin, Yvonne C., "The Information Content of 2D and 3D Structural Descriptors Relevant to Ligand-Receptor Binding," Journal of Chemical Information and Computer Sciences, American Chemical Society, 1997, vol. 37, No. 1, pp. 1-9.42Brown, Robert D. and Martin, Yvonne C., "Use of Strucuture-Activity Data To Compare Structure-Based Clustering Methods and Descriptors for Use in Compound Selection," Journal of Chemical Information and Computer Sciences, American Chemical Society, 1996, vol. 36, No. 3, pp. 572-584.43Cacoullos, T., "Estimation of a Multivariate Density", Annals of The Institute of Statistical Mathematics, The Institute of Statistical Mathematics, vol. 18, No. 2, 1996, pp. 179-189.44Cafisch, A. and Karplus, M., "Computational combinatorial chemistry for de novo ligand design: Review and assessment," Perspectives in Drug Discovery and Design, ESCOM Science Publishers B.V., vol. 3, 1995, pp. 51-84.45Chang, C.L. and Lee, R.C.T., "A Heuristic Relaxation Method of Nonlinear Mapping in Cluster Analysis," IEEE Transactions of Systems, Man, and Cybernetics, IEEE Systems, Man, and Cybernetics Society, vol. SMC-3, Mar. 1973, pp. 197-200.46Clark, D. E., and Westhead, D.R., "Evolutionary algorithms in computer-aided molecular design", Journal of Computer-Aided Molecular Design, ESCOM Science Publishers B.V., vol. 10, No. 4, Aug. 1996, pp. 337-358.47Clark, R.D., "OptiSim: An Extended Dissimilarity Selection Method for Finding Diverse Representative Subsets", Journal of Chemical information and Computer Sciences, American Chemical Society, vol. 37, No. 6, 1997, pp. 1181-1188.48Cramer, III, R. D. et al., "Comparative Molecular Field Analysis (CoMFA). 1. Effect of Shape on Binding of Steroids to Carrier Proteins", Journal of The American Chemical Society, American Chemical Society, vol. 110, No. 18, Aug. 31, 1988, pp. 5959-5967.49Cramer, III, R. D. et al., "Substructural Analysis. A Novel Approach to the Problem of Drug Design", Journal of Medicinal Chemistry, vol. 17, No. 5, May 1974, pp. 533-535.50Cramer, 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. 1010-1023.51Crippen, G. M., "Voronoi Binding Site Models", Journal of Computational Chemistry, John Wiley & Sons, Inc., vol. 8, No. 7, Oct./Nov. 1987, pp. 943-955.52Cummins, David J. et al., "Molecular Diversity in Chemical Databases: Comparison of Medicinal Chemistry Knowledge Bases and Databases of Commercially Available Compounds," Journal of Chemical Information and Computer Sciences, American Chemical Society, 1996, vol. 36, No. 4, pp. 750-763.53de Ridder, D. and Duin, R.P.W., "Sammon's mapping using neural networks: A comparison," Pattern Recognition Letters, Elsevier Science Publishers B.V., vol. 18, No. 11-13, 1997, pp. 1307-1316.54DeMers, D. and Cottrell, G., "Non-Linear Dimensionality Reduction," Advances in Neural Information Processing Systems, vol. 5, 1993, pp. 580-587.55Domine, D. et al., "Non-Linear Mapping for Structure-Activity and Structure-Property Modelling," Journal of Chemometrics, John Wiley & Sons, Ltd., vol. 7, No. 4, Jul.-Aug. 1993, pp. 227-242.56Downs, Geoff M. and Barnard, John M., "Techniques for Generating Descriptive Fingerprints in Combinatorial Libraries," Journal of Chemical Information and Computer Sciences, American Chemical Society, 1997, vol. 37, No. 1, pp. 59-61.57Eichler, U. et al., "Addressing the problem of molecular diversity," Drugs of the Future, Prous Science, vol. 24, No. 2, 1999, pp. 177-190.58Felder, E.R. and Poppinger, D., "Combinatorial Compound Libraries for Enhanced Drug Discovery Approaches," Advances in Drug Research, Academic Press, vol. 30, 1997, pp. 112-199.59Frey, P.W. and Slate, D.J., "Letter Recognition Using Holland-Style Adaptive Classifiers," Machine Learning, Kluwer Academic Publishers, vol. 6, 1991, pp. 161-182.60Friedman, J. H. et al., "An Algorithm for Finding Best Matches in Logarithmic Expected Time", ACM Transactions on Mathematical Software, Association for Computing Machinery, vol. 3, No. 3, Sep. 1977, pp. 209-226.61Friedman, J.H. and Turkey, J.W., "A Projection Pursuit Algorithm for Exploratory Data Analysis," IEEE Transactions on Computers, IEEE Computer Society, vol. C-23, No. 9, Sep. 1974, pp. 881-889.62Friedman, J.H., "Exploratory Projection Pursuit," Journal of the American Statistical Association, American Statistical Association, vol. 82, No. 397, Mar. 1987, pp. 249-266.63Friedman, J.H., "Fitting Functions To Noisy Data In High Dimensions", Department of Statistics-Stanford University Technical Report No. 101, (Aug., 1988), pp. 1-36.64Gallop, M. A. et al., "Applications of Combinatorial Technologies to Drug Discovery. 1. Background and Peptide Combinatorial Libraries", Journal of Medicinal Chemistry, American Chemical Society, vol. 37, No. 9, Apr. 29, 1994, pp. 1233-1251.65Garrido, L. et al., "Use of Multilayer Feedforward Neural Nets As A Display Method for Multidimensional Distributions," International Journal of Neural Systems, World Scientific Publishing Co. Pte. Ltd., vol. 6, No. 3, Sep. 1995, pp. 273-282.66Gasteiger, J. et al., "Assessment of the Diversity of Combinatorial Libraries by an Encoding of Molecular Surface Properties," Abstracts of Papers Part 1: 211th ACS National Meeting, Mar. 24-28, 1996, P. 70-CINF.67Gasteiger, J. et al., "Analysis of the Reactivity of Single Bonds in Aliphatic Molecules by Statistical and Pattern Recognition Methods," Journal of Chemical Information and Computer Sciences, American Chemical Society, vol. 33, No. 3, 1993, pp. 385-394.68Geysen, H.M. and Mason, T.J., "Screening Chemically Synthesized Peptide Libraries for Biologically-Relevant Molecules," Bioorganic & Medicinal Chemistry Letters, Pergamon Press Ltd., vol. 3, No. 3, 1993, pp. 397-404.69Ghose, A. K. and Crippen, G.M., "Use of Physiocochemical Parameters in Distance Geometry and Related Three-Dimensional Quantitative Structure-Activity Relationships: A Demonstration Using Escherichia coli Dihydrofolate Reductase Inhibitors", Journal of Medicinal Chemistry, American Chemical Society, vol. 28, No. 3, 1985, pp. 333-346.70Ghose, A.K. et al., "Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragmental Methods: An Analysis of ALOGP and CLOGP Methods," Journal of Physical Chemistry, American Chemical Society, vol. 102, No. 21, May 21, 1998, pp. 3762-3772.71Gillet, Valerie J. et al., "Selecting Combinatorial Libraries to Optimize Diversity and Physical Properties," Journal of Chemical Information and Computer Sciences, American Chemical Society, vol. 39, No. 1, 1999, pp. 169-177.72Gillet, Valerie J. et al., "The Effectiveness of Reactant Pools for Generating Structurally-Diverse Combinatorial Libraries," Journal of Chemical Computer Sciences, American Chemical Society, vol. 37, No. 4, 1997, pp. 731-740.73Gillet, Valerie J., "Background Theory of Molecular Diversity," Molecular Diversity in Drug Design, Kluwer Academic Publishers, 1999, pp. 43-65.74Gobbi, A. et al., "New Leads By Selective Screening of Compounds From Large Databases," Abstracts of Papers Part 1: 213th ACS National Meeting, American Chemical Society, Apr. 13-17, 1997, p. 67-CINF.75Good, A. C. et al., "Structure-Activity Relationships from Molecular Similarity Matrices", Journal of Medicinal Chemistry, American Chemical Society, vol. 36, No. 4, Feb. 19, 1993, pp. 433-438.76Good, Andrew C. and Lewis, Richard A., "New Methodology for Profiling Combinatorial Libraries and Screening Sets: Cleaning Up the Desing Process with HARPick," Journal of Medicinal Chemistry, American Chemical Society, 1997, vol. 40, No. 24, pp. 3926-3936.77Gordon, E. M. et al., "Applications of Combinatorial Technologies to Drug Discovery. 2. Combinatorial Organic Synthesis, Library Screening Strategies, and Future Directions", Journal of Medicinal Chemistry, American Chemical Society, vol. 37, No. 10, May 13, 1994, pp. 1385-1401.78Graybill, T.L. et al., "Enhancing the Drug Discovery Process by Integration of High-Throughput Chemistry and Structure-Based Drug Design," from Molecular Diversity and Combinatorial Chemistry: Libraries and Drug Discovery, Chaiken and Janda (eds.), American Chemical Society, 1996, pp. 16-27.79Guez, A. and Nevo, I., "Neural networks and fuzzy logic in clinical laboratory computing with application to integrated monitoring," Clinica Chimica Acta, Elsevier Science Publishers B.V., vol. 248, 1996, pp. 73-90.80Hall, L.H. and Kier, L.B., "The Molecular Connectivity Chi Indexes and Kappa Shape Indexes in Structure-Property Modeling," Reviews in Computational Chemistry: Advances, VCH Publishers, Inc., 1991, pp. 367-422.81Hartigan, J.A., "Representation of Similarity Matrices By Trees", Journal of the American Statistical Association, vol. 62, No. 320, Dec., 1967, pp. 1140-1158.82Hassan, Moises et al., "Optimization and visualization of molecular diversity of combinatorial libraries," Molecular Diversity, ESCOM Science Publishers B.V., 1996, vol. 2, pp. 64-74.83Hecht-Nielsen, R., "Replicator Neural Networks for Universal Optimal Source Coding," Science, American Association for the Advancement of Science, vol. 269, Sep. 29, 1995, pp. 1860-1863.84Hopfinger, A. J., "A QSAR Investigation of Dihydrofolate Reductase Inhibition by Baker Triazines Based upon Molecular Shape Analysis", Journal of the American Chemical Society, American Chemical Society, vol. 102, No. 24, Nov. 19, 1980, pp. 7196-7206.85Hosenpud, J. et al., "The Effect of Transplant Center Volume on Cardiac Transplant Outcome: A Report of the United Network for Organ Sharing Scientific Registry," Journal of the American Medical Association, American Medical Association, vol. 271, No. 23, Jun. 15, 1994, pp. 1844-1849.86Hotelling, H., "Analysis of a Complex of Statistical Variables into Principal Components," The Journal of Educational Psychology, Warwick and York, Inc., vol. XXIV, No. 6, Sep. 1933, pp. 417-441.87Hotelling, H., "Analysis of a Complex of Statistical Variables into Principal Components," The Journal of Educational Psychology, Warwick and York, Inc., vol. XXIV, No. 7, Oct. 1933, pp. 498-520.88Houghton, R.A. et al., "The Use of Synthetic Peptide Combinatorial Libraries for the Identification of Bioactive Peptides," Peptide Research, vol. 5, No. 6, 1992, pp. 351-358.89Jackson, R. C., "Update on computer-aided drug design", Current Opinion in Biotechnology, Current Biology Ltd., vol. 6, No. 6, Dec. 1995, pp. 646-651.90Jamois, Eric A. et al., "Evaluation of Reagent-Based on Product-Based Strategies in the Design of Combinatorial Library Subsets," Journal of Chemical Information and Computer Sciences, American Chemical Society, 2000, vol. 40, No. 1, pp. 63-70.91Johnson, M.A., and Maggiora, G.M., Concepts and Applications of Molecular Similarity, John Wiley and Sons, New York, NY (1990), entire book submitted.92Kearsley , Simon K. et al., "Chemical Similarity Using Physiochemical Property Descriptors," Journal of Chemical Information and Computer Sciences, American Chemical Society, vol. 36, No. 1, 1996, pp. 118-127.93Kim, H. et al., "Self-Organized Distibuted Networks for Learning Highly Nonlinear Mapping," Intelligent Engineering Systems Through Artificial Neural Networks, American Society of Mechanical Engineers, vol. 4, Nov. 13-16, 1994, pp. 109-114.94Kim, K. H., "Comparative molecular field analysis (CoMFA)", Molecular Similarity in Drug Design, ed. P. M. Dean, Blackie Academic & Professional, 1995, Ch. 12, pp. 291-331.95Klopman, G., "Artificial Intelligence Approach to Structure-Activity Studies. Computer Automated Structure Evaluation of Biological Activity of Organic Molecules," Journal of the American Chemical Society, American Chemical Society, vol. 106, No. 24, 1984, pp. 7315-7321.96Kohonen, T., "Self-Organized Formation of Topologically Correct Feature Maps", Biological Cybernetics, Springer-Verlag, vol. 43, No. 1, 1982, pp. 59-69.97Kohonen, T., Self-Organizing Maps, Springer-Verlag, Heidelberg, Germany (1995), entire book submitted.98Koile, K. and Shapiro, R., "Building A Collaborative Drug Design System", Proceedings of the 25th Hawaii International Conference on System Sciences, IEEE, 1992, pp. 706-716.99Kowalski, B. R. and Bender, C. F., "Pattern Recognition. II. Linear and Nonlinear Methods for Displaying Chemical Data", Journal of the American Chemical Society, American Chemical Society, vol. 95, No. 3, Feb. 7, 1973, pp. 686-693.100Kruskal, J.B., "Nonmetric Multidimensional Scaling: A Numerical Method", Psychometrika, vol. 29, No. 2, Jun., 1964, pp. 115-129.101Lajiness, M.S. et al., "Implementing Drug Screening Programs Using Molecular Similarity Methods," QSAR: Quantitative Structure-Activity Relationships in Drug Design, Alan R. Liss, Inc., 1989, pp. 173-176.102Leach, Andrew R. et al., "Implementation of a System for Reagent Selection and Library Enumeration, Profiling, and Design," Journal of Chemical Information and Computer Sciences, American Chemical Society, 1999, vol. 39, No. 6, pp. 1161-1172.103Lee, R.C.T. et al., "A Triangulation Method for the Sequential Mapping of Points from N-Space to Two-Space," IEEE Transactions on Computers, The Institute of Electrical and Electronics Engineers, Mar. 1977, pp. 288-292.104Leland, Burton A. et al., "Managing the Combinatorial Explosion," Journal of Chemical Information and Computer Sciences, American Chemical Society, 1997, vol. 37, No. 1, pp. 62-70.105Leland, Burton A. et al., "Managing the Combinatorial Explosion," Journal of Chemical Information and Computer Sciences, American Chemical Society, vol. 37, No. 1, 1997, pp. 62-70.106Lengauer, T. and Rarey, M., "Computational methods for biomolecular docking", Current Opinion in Structural Biology, Current Biology Ltd, vol. 6, No. 3, Jun., 1996, pp. 402-406.107Lewis, Richard A. et al., "Similarity Measures for Rational Set Selection and Analysis of Combinatorial Libraries: The Diverse Property-Derived (DPD) Approach," Journal of Chemical Information Computer Science, American Chemical Society, vol. 37, No. 3, 1997, pp. 599-614.108Lipinski, C.A. et al., "Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings," Advanced Drug Delivery Reviews, Elsevier Science B.V., vol. 23, 1997, pp. 3-25.109Lobanov, V.S. and Agrafiotis, D.K., "Intelligent Database Mining Techniques," Abstracts of Papers Part 1:215th ACS National Meeting, Mar. 29-Apr. 2, 1998, p. 19-COMP.110Lobanov, Victor S. and Agrafiotis, Dimitris K., "Stochastic Similarity Selections from Large Combinatorial Libraries," Journal of Chemical Information and Computer Sciences, American Chemical Society, Mar./Apr. 2000, vol. 40, No. 2, pp. 460-470.111Loew, G.H. et al., "Strategies for Indirect Computer-Aided Drug Design," Pharmaceutical Research, Plenum Publishing Corporation, vol. 10, No. 4, 1993, pp. 475-486.112Luke, B. T., "Evolutionary Programming Applied to the Development of Quantitative Structure-Activity Relationships and Quantitative Structure-Property Relationships", Journal of Chemical Information and Computer Sciences, American Chemical Society, vol. 34, No. 6, Nov./Dec. 1994, pp. 1279-1287.113Lynch, M.F. et al., "Generic Structure Storage and Retrieval," Journal of Chemical Information and Computer Sciences, American Chemical Society, vol. 25, No. 3, Aug. 1985, pp. 264-270.114Mao, J. and Jain, A.K., "Artificial Neural Networks for Feature Extraction and Multivariate Data Projection," IEEE transactions on Neural Networks, IEEE Neural Networks, vol. 6, No. 2, Mar. 1995, pp. 296-317.115Martin, E. J. et al., "Does Combinatorial Chemistry Obviate Computer-Aided Drug Design?", Reviews in Computational Chemistry, VCH Publishers, Inc., vol. 10, 1997, pp. 75-99.116Martin, E. J. et al., "Measuring Diversity: Experimental Design of Combinatorial Libraries for Drug Discovery", Journal of Medicinal Chemistry, American Chemical Society, vol. 38, No. 9, Apr. 28, 1995, pp. 1431-1436.117Martin, Eric J. and Critchlow, Roger E., "Beyond Mere Diversity: Tailoring Combinatorial Libraries for Drug Discovery," Journal of Combinatorial Chemistry, American Chemical Society, vol. 1, No. 1, 1999, pp. 32-45.118Matter, Hans and P�tter, Thorsten, "Comparing 3D Pharmacophore Triplets and 2D Fingerprints for Selecting Diverse Compound Subsets," Journal of Chemical Information and Computer Sciences, American Chemical Society, 1999, vol. 39, No. 6, pp. 1211-1225.119Matter, Hans, "Selecting Optimally Diverse Compounds from Structure Databases: A Validation Study of Two-Dimensional and Three-Dimensional Molecular Descriptors," Journal of Medicinal Chemistry, American Chemical Society, 1997, vol. 40, No. 8, pp. 1219-1229.120McMartin, C. and Bohacek, R.S., "QXP: Powerful, rapid computer algorithms for structure-based drug design", Journal of Computer-Aided Molecular Design, Kluwer Academic Publishers, vol. 11, No. 4, Jul. 1997, pp. 333-344.121Mezey, P. G. and Walker, P.D., "Fuzzy molecular fragments in drug research", Drug Discovery today, vol. 2, No. 4, Apr. 1997, pp. 132-137.122M�ller, K., "On the paradigm shift from rational to random design", Journal of Molecular Structure (Theochem), Elsevier Science B.V., vol. 398-399, Special Issue, 1997, pp. 467-471.123Myers, P.L. et al., "Rapid, Reliable Drug Discovery, " Today's Chemist At Work, American Chemical Society, vol. 6, No. 7, Jul./Aug. 1997, pp. 46-48, 51 & 53.124Oja, E., "Principal Components, Minor Components, and Linear Neural Networks," Neural Networks, Pergamon Press Ltd., vol. 5, 1992, pp. 927-935.125Oja, E., Subspace Methods of Pattern Recognition, Research Studies Press Ltd., Letchworth, England (1983), entire book submitted.126Omohundro, S. M., "Bumptrees for Efficient Function, Constraint, and Classification Learning", Advances in Neural Information Processing Systems 3, Morgan Kaufmann, 1991, 7 pages, unknown.127Pabo, C.O. and Suchanek, E.G., "Computer-Aided Model-Building Strategies for Protein Design," Biochemistry, American Chemical Society, vol. 25, No. 20, 1986, pp. 5987-5991.128Pal, N.R. and Eluri, V.K., "Two Efficient Connectionist Schemes for Structure Preserving Dimensionally Reduction," IEEE Transactions on Neural Networks, IEEE, vol. 9, No. 6, Nov. 1998, pp. 1142-1154.129Parrill, A.L., "Evolutionary and genetic methods in drug design", Drug Discovery today, Elsevier Science Ltd., vol. 1, No. 12, Dec. 1996, pp. 514-521.130Patterson, D.E. et al., "Neighborhood Behavior: A Useful Concept for Validation of 'Molecular Diversity' Descriiptors," Journal of Medicinal Chemistry, American Chemical Society, vol. 39, No. 16, 1996, pp. 3049-3059.131Patterson, D.E. et al., "Neighborhood Behavior: A Useful Concept for Validation of �Molecular Diversity� Descriiptors," Journal of Medicinal Chemistry, American Chemical Society, vol. 39, No. 16, 1996, pp. 3049-3059.132Polanski, J., "A neural network for the simulation of biological systems", Journal of Molecular Structure (Theochem), Elsevier Science Ltd., vol. 398-399, Special Issue, 1997, pp. 565-571.133Pykett, C.E., "Improving the Efficiency of Sammon's Nonlinear Mapping by Using Clustering Archetypes," Electronics Letters, The Institution of Electrical Engineers, vol. 14, No. 25, Dec. 7, 1978, pp. 799-800.134Ramos-Nino, M. E. et al., "A comparison of quantitative structure-activity relationships for the effect of benzoic and cinnamic acids on Listeria monocytogenes using multiple linear regression, artificial neural network and fuzzy systems", Journal of Applied Microbiology, Society for Applied Bacteriology, vol. 82, No. 2, Feb. 1997, pp. 168-176.135Rogers, D. and Hopfinger, A. J., "Application of Genetic Function Approximation to Quantitative Structure-Activity Relationships and Quantitative Structure-Property Relationships", Journal of Chemical Information and Computer Sciences, American Chemical Society, vol. 34, No. 4, Jul./Aug. 1994, pp. 854-866.136Rouvray, D.H., "Similarity in Chemistry: Past, Present and Future," Topics in Chemistry, Springer-Verlag, vol. 173, 1995, pp. 1-30.137Rubner, J. and Tavan, P., "A Self-Organizing Network for Principal-Component Analysis," Europhysics Letters, European Physical Society, vol. 10, No. 7, Dec. 1, 1989, pp. 693-698.138Sadowski, J. et al., "Assessing Similarity and Diversity of Combinatorial Libraries by Spatial Autocorrelation Functions and Neural Networks," Angewandte Chemie, VCH, vol. 34, No. 23/24, Jan. 5, 1996, pp. 2674-2677.139Sadowski, Jens and Kubinyi, Hugo, "A Scoring Scheme for Discriminating between Drugs and Nondrug," Journal of Medicinal Chemistry, American Chemical Society, 1998, vol. 41, No. 18, pp. 3325-3329.140Sammon, Jr., J. W., "A Nonlinear Mapping for Data Structure Analysis", IEEE Transactions on Computers, IEEE, vol. C-18, No. 5, May 1969, pp. 401-409.141Saudek, V. et al., "Solution Conformation of Endothelin-1 by H NMR, CD, and Molecular Modeling," International Journal of Peptide Research, Munksgaard International Publishers Ltd., vol. 37, No. 3, 1991, pp. 174-179.142Saund, E., "Dimensionally-Reduction Using Connectionist Networks," IEEE Transactions on Pattern Analysis and Machine Intelligence, IEEE, vol. 11, No. 3, Mar. 1989, pp. 304-314.143Schnur, Dora, "Design and Diversity Analysis of Large Combinatorial Libraries Using Cell-Based Methods," Journal of Chemical Information and Computer Science, American Chemical Society, 1999, vol. 39, No. 1, pp. 36-45.144Schuffenhauer, Ansgar et al., "Similarity Searching in Files of Three-Dimensional Chemical Structures: Analysis of the BIOSTER Database Using Two-Dimensional Fingerprinting and Molecular Field Descriptors," Journal of Chemical Information and Computer Science, American Chemical Society, 2000, vol. 40, No. 2, pp. 295-307.145Sheridan, Robert P. et al., "Chemical Similarity Using Geometric Atom Pair Descriptors," Journal of Chemical Information and Computer Sciences, American Chemical Society, vol. 36, No. 1, 1996, pp. 128-136.146Simon, Z. et al., "Mapping of Dihydrofolate-reductase Receptor Site by Correlation with Minimal Topological (Steric) Differences", Journal of Theoretical Biology, Academic Press, Inc., vol. 66, No. 3, Jun. 7, 1997, pp. 485-495.147Singh, J. et al., "Application of Genetic Algorithms to Combinatorial Synthesis: A Computational Approach to Lead Identification and Lead Optimization," J. Am. Chem. Soc., American Chemical Society, vol. 118, No. 7, Feb. 7, 1996, pp. 1669-1676.148Smellie, A. S. et al., "Fast Drug-Receptor Mapping by Site-Directed Distances: A Novel Method of Predicting New Pharmacological Leads", Journal of Chemical Information and Computer Sciences, American Chemical Society, vol. 31, No. 3, Aug. 1991, pp. 386-392.149Specht, D. F., "A General Regression Neural Network", IEEE Transactions on Neural Networks, IEEE, vol. 2, No. 6, Nov. 1991, pp. 568-576.150Svozil, D. et al., "Neural Network Prediction of the Solvatochromic Polarity/Polarizability Parameter πH2", Journal of Chemical Information and Computer Sciences, American Chemical Society, vol. 37, No. 2, 1997, pp. 338-342.151Thompson, L.A. and Ellman, J.A., "Synthesis and Applications of Small Molecule Libraries," Chemical Reviews, American Chemical Society, vol. 96, No. 1, Jan./Feb. 1996, pp. 555-585, 588-600.152Todorov, N. P. and Dean, P. M., "Evaluation of a method for controlling molecular scaffold diversity in de novo ligand design", Journal of Computer-Aided Molecular Design, ESCOM Science Publishers B.V., vol. 11, 1997, pp. 175-192.153Torgerson, W.S., "Multidimensional Scaling: I. Theory and Method", Psychometrika, The Psychometric Society, vol. 17, No. 4, Dec. 1952, pp. 401-419.154Turner, David B. et al., "Rapid Quantification of Molecular Diversity for Selective Database Acquisition," Journal of Chemical Information and Computer Science, American Chemical Society, 1997, vol. 37, No. 1, pp. 18-22.155Van Drie, J.H. and Lajiness, M.S., "Approaches to virtual library design," Drug Discovery today, Elsevier Science Ltd., vol. 3, No. 6, Jun. 1998, pp. 274-283.156Vapnik, V. and Bottou, L., "Local Algorithms for Pattern Recognition and Dependencies Estimation", Neural Computation, Massachusetts Institute of Technology, vol. 5, No. 6, Nov. 1993, pp. 893-909.157Vapnik, V., "Principles of Risk Minimization for Learning Theory", Advances in Neural Information Processing Systems 4, Morgan Kaufmann Publishers, Inc., 1992, pp. 831-838.158Viswandhan, V. N. et al., "Mapping the binding site of the nucleoside transporter protein: a 3D-QSAR study", Biochimica et Biophysica Acta, Elsevier Science Publishers B.V., vol. 1039, No. 3, 1990, pp. 356-366.159Walters, W.P. et al., "Virtual screening-an overview," Drug Discovery today, Elsevier Science Ltd., vol. 3, No. 4, Apr. 1998, pp. 160-178.160Walters, W.P. et al., "Virtual screening�an overview," Drug Discovery today, Elsevier Science Ltd., vol. 3, No. 4, Apr. 1998, pp. 160-178.161Wang, Jing and Ramnarayan, Kal, "Toward Designing Drug-Like Libraries: A Novel Computational Approach for Prediction of Drug Feasibility of Compounds," Journal of Combinatorial Chemistry, American Chemical Society, Nov./Dec. 1999, vol. 1, No. 6, pp. 524-533.162Weber, L. et al., "Optimization of the Biological Activity in Combinatorial Compound Libraries by a Genetic Algorithm," Angewandte Chemie International Edition in English, VCH, vol. 34, No. 20, Nov. 3, 1995, pp. 2280-2282.163Weber, L., "Evolutionary combinatorial chemistry: application of genetic algorithms," Drug Discovery today, Elsevier Science Ltd., vol. 3, No. 8, Aug. 1998, pp. 379-385.164Westhead, D. R. et al., "A comparison of heuristic search algorithms for molecular docking", Journal of Computer-Aided Molecular Design, Kluwer Academic Publishers, vol. 11, 1997, pp. 209-228.165Willett, P. and Winterman, V., "A Comparison of Some Measures for the Determination of Inter-Molecular Structural Similarity Measures of Inter-Molecular Structural Similarity", Quantitative Structure-Activity Relationships, VCH, vol. 5, No. 1, Mar. 1986, pp. 18-25.166Willett, P., "Genetic algorithms in molecular recognition and design", Trends in Biotechnology, Elsevier Science Publishers B.V., vol. 13, No. 12, Dec. 1995, pp. 516-521.167Willett, Peter et al., "Chemical Similarity Searching," Journal of Chemical Information and Computer Sciences, American Chemical Society, vol. 38, No. 6, 1998, pp. 983-996.168Zadeh, L. A., "Communication Fuzzy Algorithms", Information and Control, Academic Press Inc., vol. 12, No. 2, Feb. 1968, pp. 94-102.169Zadeh, L. A., "Fuzzy Sets", Information and Control, Academic Press Inc., vol. 8, No. 3, Jun. 1965, pp. 338-353.Classifications U.S. Classification506/43, 702/27, 365/94International ClassificationG01N33/00, G06F19/00, G01N33/50, G11C17/00, G01N33/53, G01N33/48Cooperative ClassificationC40B50/02European ClassificationC40B50/02Legal EventsDateCodeEventDescriptionJun 1, 2011FPAYFee paymentYear of fee payment: 8May 29, 2007FPAYFee paymentYear of fee payment: 4Feb 28, 2001ASAssignmentOwner name: 3-DIMENSIONAL PHARMACEUTICALS, INC., PENNSYLVANIAFree format text: ASSIGNMENT OF ASSIGNORS INTEREST;ASSIGNORS:AGRAFIOTIS, DIMITRIS K.;LOBANOV, VICTOR S.;SALEMME, F. RAYMOND;REEL/FRAME:011576/0255Effective date: 20010228Owner name: 3-DIMENSIONAL PHARMACEUTICALS, INC. 665 STOCKTON DFree format text: ASSIGNMENT OF ASSIGNORS INTEREST;ASSIGNORS:AGRAFIOTIS, DIMITRIS K. /AR;REEL/FRAME:011576/0255RotateOriginal ImageGoogle Home - Sitemap - USPTO Bulk Downloads - Privacy Policy - Terms of Service - About Google Patents - Send FeedbackData provided by IFI CLAIMS Patent Services