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タグ: cheminformatics [123 articles]

Recent papers classified by the tag cheminformatics.
  • Molecular Shape Diversity of Combinatorial Libraries: A Prerequisite for Broad Bioactivity
    J. Chem. Inf. Comput. Sci., Vol. 43, No. 3. (27 May 2003), pp. 987-1003.
    by WHB Sauer, MK Schwarz
    posted to cheminformatics combinatorial_libraries shapes by thanatos on 2008-06-17 19:36:36 as ***
  • Comparative Performance Assessment of the Conformational Model Generators Omega and Catalyst: A Large-Scale Survey on the Retrieval of Protein-Bound Ligand Conformations
    J. Chem. Inf. Model., Vol. 46, No. 4. (24 July 2006), pp. 1848-1861.
    by J Kirchmair, G Wolber, C Laggner, T Langer
    posted to cheminformatics conformation by thanatos on 2008-07-15 14:02:45 as *** along with 1 person daevans
  • Diversity Space and Its Application to Library Selection and Design
    J. Chem. Inf. Model., Vol. 46, No. 4. (24 July 2006), pp. 1588-1597.
    by SH Fitzgerald, M Sabat, HM Geysen
    posted to cheminformatics combinatorial_libraries by thanatos on 2008-07-15 13:58:47 as **
  • Chemical Substructures that Enrich for Biological Activity.
    Bioinformatics (Oxford, England) (11 September 2008)
    by Justin Klekota, Frederick P P Roth
    posted to substructures cheminformatics by thanatos on 2008-09-26 08:27:46 as *** along with 2 people higueruelo massivemayhem
  • Comparison of Topological, Shape, and Docking Methods in Virtual Screening.
    J Chem Inf Model (26 June 2007)
    by Georgia B McGaughey, Robert P Sheridan, Christopher I Bayly, J C Culberson, Constantine Kreatsoulas, Stacey Lindsley, Vladimir Maiorov, Jean-Francois F Truchon, Wendy D Cornell
    posted to cheminformatics docking shapes virtual_screening by thanatos on 2008-07-11 12:45:15 as ** along with 6 people and 1 group LamBras BragilMassoud daevans steff83 middledomain ucbcjbm Computer Aided Drug Design
  • How to do an evaluation: pitfalls and traps.
    J Comput Aided Mol Des (23 January 2008)
    by Paul C Hawkins, Gregory L Warren, A G Skillman, Anthony Nicholls
    posted to cheminformatics statistics by thanatos on 2008-07-01 17:26:53 as **** along with 2 people BragilMassoud LamBras
  • Classification of kinase inhibitors using a Bayesian model.
    J Med Chem, Vol. 47, No. 18. (26 August 2004), pp. 4463-4470.
    by X Xia, EG Maliski, P Gallant, D Rogers
    posted to bayes cheminformatics classification pipelinepilot by thanatos on 2008-06-30 10:02:01 as read along with 3 people jerome kuhn LamBras
  • Scaffold-hopping cascade yields potent inhibitors of 5-lipoxygenase
    ChemMedChem, Vol. 9999, No. 9999. (2008), NA.
    by Bettina Hofmann, Lutz Franke, Ewgenij Proschak, Yusuf Tanrikulu, Petra Schneider, Dieter Steinhilber, Gisbert Schneider
    posted to cheminformatics virtual_screening by thanatos on 2008-08-11 08:12:21 as ****
  • Comparison of Shape-Matching and Docking as Virtual Screening Tools
    J. Med. Chem., Vol. 50, No. 1. (11 January 2007), pp. 74-82.
    by PCD Hawkins, AG Skillman, A Nicholls
    posted to cheminformatics docking shapes by thanatos on 2008-07-11 12:46:06 as ** along with 5 people BragilMassoud nachtalp apostola schlauchi daevans
  • Diverse, high-quality test set for the validation of protein-ligand docking performance.
    J Med Chem, Vol. 50, No. 4. (22 February 2007), pp. 726-741.
    by MJ Hartshorn, ML Verdonk, G Chessari, SC Brewerton, WT Mooij, PN Mortenson, CW Murray
    posted to cheminformatics docking by thanatos on 2008-07-15 16:53:15 as ** along with 7 people massivemayhem higueruelo BragilMassoud daevans ramensky hmk superpyrin
  • Conformational Sampling of Druglike Molecules with MOE and Catalyst: Implications for Pharmacophore Modeling and Virtual Screening
    J. Chem. Inf. Model. (3 September 2008)
    by I-Jen Chen, Nicolas Foloppe
    posted to conformation cheminformatics by thanatos on 2008-09-04 08:19:43 as ***
  • Integrating molecular design resources within modern drug discovery research: the Roche experience.
    Drug Discov Today, Vol. 11, No. 7-8. (April 2006), pp. 326-333.
    by M Stahl, W Guba, M Kansy
    posted to structurebaseddesign integration cheminformatics businessprocess by sschurer on 2008-09-19 01:31:22 as ** along with 2 people BragilMassoud daevans
  • Molecular docking guided 3D-QSAR CoMFA analysis of N-4-Pyrimidinyl-1H-indazol-4-amine inhibitors of leukocyte-specific protein tyrosine kinase
    Journal of Molecular Modeling, Vol. 14, No. 10. (1 October 2008), pp. 937-947.
    by Mahendra Awale, C Mohan
    posted to cheminformatics comfa kinase qsar by sschurer on 2008-08-23 21:20:45 as **
  • A hierarchical approach to all-atom protein loop prediction.
    Proteins, Vol. 55, No. 2. (1 May 2004), pp. 351-367.
    by MP Jacobson, DL Pincus, CS Rapp, TJ Day, B Honig, DE Shaw, RA Friesner
    posted to loopprediction computationalchemistry cheminformatics by sschurer on 2008-08-25 15:17:46 as ** along with 3 people and 1 group vavi yongzhao allmensch TSRI_MGL
  • Predicting Kinase Selectivity Profiles Using Free-Wilson QSAR Analysis
    J. Chem. Inf. Model. (22 August 2008)
    by Simone Sciabola, Robert V Stanton, Sarah Wittkopp, Scott Wildman, Deborah Moshinsky, Shobha Potluri, Hualin Xi
    posted to cheminformatics kinase qsar by sschurer on 2008-08-23 21:13:14 as **
  • Bit Silencing in Fingerprints Enables the Derivation of Compound Class-Directed Similarity Metrics.
    Journal of chemical information and modeling (13 August 2008)
    by Yuan Wang, Jürgen Bajorath
    posted to cheminformatics fingerprint similaritysearch structurekeys by sschurer on 2008-08-23 21:15:21 as ** along with 3 people jxl reyez zimbo1
  • Assessing How Well a Modeling Protocol Captures a Structure−Activity Landscape
    J. Chem. Inf. Model. (8 August 2008)
    by Rajarshi Guha, John H Van Drie
    posted to cheminformatics modelevaluation qsar sali by sschurer on 2008-08-23 21:16:24 as **
  • Redesigning Kinase Inhibitors to Enhance Specificity
    J. Med. Chem. (5 August 2008)
    by Alejandro Crespo, Xi Zhang, Ariel Fernández
    posted to cheminformatics dehydrons kinase by sschurer on 2008-08-23 21:05:40 as ** along with 1 person reyez
  • Distinguishing between Bioactive and Modeled Compound Conformations through Mining of Emerging Chemical Patterns
    J. Chem. Inf. Model. (13 August 2008)
    by Jens Auer, Jürgen Bajorath
    posted to cheminformatics conformation patternrecognition by sschurer on 2008-08-23 21:14:42 as ** along with 2 people massivemayhem zimbo1
  • Exploiting Ordered Waters in Molecular Docking
    J. Med. Chem., Vol. 51, No. 16. (28 August 2008), pp. 4862-4865.
    by Niu Huang, Brian K Shoichet
    posted to cheminformatics docking by sschurer on 2008-08-23 20:58:54 as **
  • Combination of a Naive Bayes Classifier with Consensus Scoring Improves Enrichment of High-Throughput Docking Results
    J. Med. Chem., Vol. 47, No. 18. (26 August 2004), pp. 4356-4359.
    by AE Klon, M Glick, JW Davies
    posted to cheminformatics vhts by sithmein on 2008-04-29 13:28:16 as read
  • The Scaffold Tree - Visualization of the Scaffold Universe by Hierarchical Scaffold Classification
    J. Chem. Inf. Model., Vol. 47, No. 1. (22 January 2007), pp. 47-58.
    by A Schuffenhauer, P Ertl, S Roggo, S Wetzel, MA Koch, H Waldmann
    posted to cheminformatics clustering by sithmein on 2008-04-29 13:44:16 as ** along with 4 people sschurer jerome mdimmic dgruiz
  • Novel Statistical Approach for Primary High-Throughput Screening Hit Selection
    J. Chem. Inf. Model., Vol. 45, No. 6. (28 November 2005), pp. 1784-1790.
    by SF Yan, H Asatryan, J Li, Y Zhou
    posted to cheminformatics vhts by sithmein on 2008-04-29 13:38:20 as **
  • Integration of virtual and high-throughput screening.
    Nat Rev Drug Discov, Vol. 1, No. 11. (November 2002), pp. 882-894.
    by J Bajorath
    posted to cheminformatics vhts by sithmein on 2008-04-29 13:31:40 as ** along with 4 people and 2 groups jerome BragilMassoud sangeetha grimbart Bioinformatics insilicodrug
  • Application of machine learning to improve the results of high-throughput docking against the HIV-1 protease.
    J Chem Inf Comput Sci, Vol. 44, No. 6. (c 2004), pp. 2216-2224.
    by AE Klon, M Glick, JW Davies
    posted to cheminformatics vhts by sithmein on 2008-04-29 13:26:25 as read along with 1 person jerome
  • New Methods for Ligand-Based Virtual Screening: Use of Data Fusion and Machine Learning to Enhance the Effectiveness of Similarity Searching
    J. Chem. Inf. Model., Vol. 46, No. 2. (27 March 2006), pp. 462-470.
    by J Hert, P Willett, DJ Wilton, P Acklin, K Azzaoui, E Jacoby, A Schuffenhauer
    posted to cheminformatics similarity by sithmein on 2008-04-29 13:38:06 as ** along with 3 people daevans jarasch noby
  • Radial Clustergrams: Visualizing the Aggregate Properties of Hierarchical Clusters
    J. Chem. Inf. Model., Vol. 47, No. 1. (22 January 2007), pp. 69-75.
    by DK Agrafiotis, D Bandyopadhyay, M Farnum
    posted to cheminformatics clustering by sithmein on 2008-04-29 13:39:02 as ** along with 1 person el_t
  • Comparison of algorithms for dissimilarity-based compound selection
    Journal of Molecular Graphics and Modelling, Vol. 15, No. 6. (December 1997), pp. 372-385.
    by Michael Snarey, Nicholas K Terrett, Peter Willett, David J Wilton
    posted to cheminformatics diversity_selection by sithmein on 2008-04-29 13:48:39 as ** along with 2 people LamBras elvinado
  • Chemical diversity and biological activity
    Drug Discovery Today: Technologies, Vol. 3, No. 4. ( 2006), pp. 387-395.
    by Ansgar Schuffenhauer, Nathan Brown
    posted to cheminformatics by sithmein on 2008-04-29 13:27:50 as **
  • SMART: A solvent-accessible triangulated surface generator for molecular graphics and boundary element applications
    Journal of Computer-Aided Molecular Design, Vol. 9, No. 2. (1 April 1995), pp. 149-159.
    by Randy J Zauhar
    posted to cheminformatics by sithmein on 2008-04-29 13:50:27 as **
  • A Fast Clustering Algorithm for Analyzing Highly Similar Compounds of Very Large Libraries
    J. Chem. Inf. Model., Vol. 46, No. 5. (25 September 2006), pp. 1919-1923.
    by W Li
    posted to cheminformatics clustering by sithmein on 2008-04-29 11:35:43 as ****
  • Molecular similarity: a key technique in molecular informatics.
    Org Biomol Chem, Vol. 2, No. 22. (21 November 2004), pp. 3204-3218.
    by Andreas Bender, Robert C Glen
    posted to cheminformatics similarity by sithmein on 2008-04-29 14:00:05 as ** along with 4 people and 2 groups jerome sangeetha paolo noby Bioinformatics insilicodrug
  • Enrichment of High-Throughput Screening Data with Increasing Levels of Noise Using Support Vector Machines, Recursive Partitioning, and Laplacian-Modified Naive Bayesian Classifiers
    J. Chem. Inf. Model., Vol. 46, No. 1. (23 January 2006), pp. 193-200.
    by M Glick, JL Jenkins, JH Nettles, H Hitchings, JW Davies
    posted to cheminformatics vhts by sithmein on 2008-04-29 13:29:34 as ** along with 1 person daevans
  • The compressed feature matrix--a fast method for feature based substructure search.
    J Mol Model, Vol. 9, No. 4. (August 2003), pp. 235-241.
    by SF Abolmaali, JK Wegner, A Zell
    posted to cheminformatics by sithmein on 2008-04-29 11:32:59 as **** along with 1 person and 3 groups joergkurtwegner Molecular-Modelling Drug-Design Cheminformatics
  • Bayesian Interpretation of a Distance Function for Navigating High-Dimensional Descriptor Spaces
    J. Chem. Inf. Model., Vol. 47, No. 1. (22 January 2007), pp. 39-46.
    by M Vogt, JW Godden, J Bajorath
    posted to cheminformatics by sithmein on 2008-04-29 13:26:52 as ** along with 2 people jerome daevans
  • Rapid Quantification of Molecular Diversity for Selective Database Acquisition
    J. Chem. Inf. Model., Vol. 37, No. 1. (27 January 1997), pp. 18-22.
    by DB Turner, SM Tyrrell, P Willett
    posted to cheminformatics diversity_selection by sithmein on 2008-04-29 13:47:52 as ** along with 2 people peprovy usr
  • Molecular surface generation using a variable-radius solvent probe.
    Proteins (14 November 2005)
    by Sathesh Bhat, Enrico O O Purisima
    posted to cheminformatics by sithmein on 2008-04-29 13:53:59 as ** along with 1 person BragilMassoud
  • Comparison of chemical clustering methods using graph- and fingerprint-based similarity measures
    Journal of Molecular Graphics and Modelling, Vol. 21, No. 5. (March 2003), pp. 421-433.
    by John W Raymond, John C Blankley, Peter Willett
    posted to cheminformatics clustering by sithmein on 2008-04-29 11:45:04 as **
  • Applications of Self-Organizing Neural Networks in Virtual Screening and Diversity Selection
    J. Chem. Inf. Model., Vol. 46, No. 6. (27 November 2006), pp. 2319-2323.
    by P Selzer, P Ertl
    posted to cheminformatics diversity_selection by sithmein on 2008-04-29 13:47:19 as ** along with 1 person daevans
  • Shape Signatures: A New Approach to Computer-Aided Ligand- and Receptor-Based Drug Design
    J. Med. Chem., Vol. 46, No. 26. (18 December 2003), pp. 5674-5690.
    by RJ Zauhar, G Moyna, L Tian, Z Li, WJ Welsh
    posted to cheminformatics by sithmein on 2008-04-29 13:49:48 as **
  • Identifying Biologically Active Compound Classes Using Phenotypic Screening Data and Sampling Statistics
    J. Chem. Inf. Model., Vol. 45, No. 6. (28 November 2005), pp. 1824-1836.
    by J Klekota, E Brauner, SL Schreiber
    posted to cheminformatics by sithmein on 2008-04-29 13:31:22 as **
  • Three-Dimensional QSAR Using the k-Nearest Neighbor Method and Its Interpretation
    J. Chem. Inf. Model., Vol. 46, No. 1. (23 January 2006), pp. 24-31.
    by S Ajmani, K Jadhav, SA Kulkarni
    posted to cheminformatics by sithmein on 2008-04-29 13:44:29 as ** along with 2 people ucbcjbm elvinado
  • A Method for Visualizing Recurrent Topological Substructures in Sets of Active Molecules
    J. Chem. Inf. Comput. Sci., Vol. 38, No. 5. (21 September 1998), pp. 915-924.
    by RP Sheridan, MD Miller
    posted to cheminformatics clustering graph by sithmein on 2008-04-29 13:25:33 as read
  • Analytical molecular surface calculation
    Journal of Applied Crystallography, Vol. 16, No. 5. (Oct 1983), pp. 548-558.
    by ML Connolly
    posted to cheminformatics by sithmein on 2008-04-29 13:52:46 as ** along with 1 person and 1 group sobolevnrm baker-group
  • Ring Perception Using Breadth-First Search
    J. Chem. Inf. Comput. Sci., Vol. 36, No. 5. (24 September 1996), pp. 986-991.
    by J Figueras
    posted to cheminformatics graph by sithmein on 2008-04-29 13:41:09 as **
  • Similarity by Compression
    J. Chem. Inf. Model., Vol. 47, No. 1. (22 January 2007), pp. 25-33.
    by JL Melville, JF Riley, JD Hirst
    posted to cheminformatics similarity by sithmein on 2008-04-29 13:41:23 as **
  • FLOG: A system to select ‘quasi-flexible’ ligands complementary to a receptor of known three-dimensional structure
    Journal of Computer-Aided Molecular Design, Vol. 8, No. 2. (1 April 1994), pp. 153-174.
    by Michael D Miller, Simon K Kearsley, Dennis J Underwood, Robert P Sheridan
    posted to cheminformatics by sithmein on 2008-04-29 13:30:16 as **
  • Enrichment of Ligands for the Serotonin Receptor Using the Shape Signatures Approach
    J. Chem. Inf. Model., Vol. 45, No. 1. (24 January 2005), pp. 49-57.
    by K Nagarajan, R Zauhar, WJ Welsh
    posted to cheminformatics by sithmein on 2008-04-29 13:49:19 as **
  • A Novel Graph-Based Similarity Measure for 2D Chemical Structures
    Genome Informatics, Vol. 15, No. 2. (2004), pp. 82-91.
    by Si Q Le, Tu B Ho, Hang
    posted to cheminformatics clustering similarity by sithmein on 2008-04-29 12:47:44 as **
  • Neighborhood Behavior: A Useful Concept for Validation of "Molecular Diversity" Descriptors
    J. Med. Chem., Vol. 39, No. 16. (2 August 1996), pp. 3049-3059.
    by DE Patterson, RD Cramer, AM Ferguson, RD Clark, LE Weinberger
    posted to cheminformatics similarity by sithmein on 2008-04-29 13:37:51 as ** along with 1 person elvinado
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