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Ключевое слово chemoinformatics [59 articles]

Recent papers classified by the tag chemoinformatics.
  • Integrating high-content screening and ligand-target prediction to identify mechanism of action.
    Nat Chem Biol, Vol. 4, No. 1. (January 2008), pp. 59-68.
    by DW Young, A Bender, J Hoyt, E McWhinnie, GW Chirn, CY Tao, JA Tallarico, M Labow, JL Jenkins, TJ Mitchison, Y Feng
    posted to chemoinformatics datamining hcs method statistics by Yanno on 2007-12-20 14:55:57 as read along with 3 people jyuh kuhn kengg
  • Predicting aqueous solubility from structure
    Drug Discovery Today, Vol. 10, No. 4. (15 February 2005), pp. 289-295.
    by John S Delaney
    posted to chemoinformatics method review by Yanno on 2007-11-16 14:36:00 as read
  • Kernel methods for in silico chemogenomics
    ArXiv e-prints, Vol. 709 (September 2007)
    by L Jacob, JP Vert
    posted to chemoinformatics datamining method ressource by Yanno on 2007-10-30 16:00:41 as read
  • Chemogenomics: an emerging strategy for rapid target and drug discovery
    Nat Rev Genet, Vol. 5, No. 4. (April 2004), pp. 262-275.
    by Markus Bredel, Edgar Jacoby
    posted to chemogenomics chemoinformatics drugdiscovery by Yanno on 2007-11-14 08:19:11 as ***** along with 1 person kuhn
  • Basic overview of chemoinformatics.
    J Chem Inf Model, Vol. 46, No. 6. (c 2006), pp. 2267-2277.
    by T Engel
    posted to chemoinformatics by tullachBui on 2007-05-30 15:04:48 as ** along with 3 people and 1 group jxl Borelli alexg EC
  • Comparing the chemical spaces of metabolites and available chemicals: models of metabolite-likeness
    Molecular Diversity, Vol. 11, No. 1. (February 2007), pp. 23-36.
    by Gupta, Sunil, Aires-De-Sousa, Joao
    posted to chemical chemoinformatics similarity by tullachBui on 2007-08-27 08:22:47 as ** along with 2 people jerome_ucsf_slb mmilik
  • ADMET in silico modelling: towards prediction paradise?
    Nat Rev Drug Discov, Vol. 2, No. 3. (March 2003), pp. 192-204.
    by H van de Waterbeemd, E Gifford
    posted to chemoinformatics machine-learning by paolo on 2006-05-02 17:43:36 as read along with 1 person and 2 groups jxl Bioinformatics EC
  • Molecular similarity: a key technique in molecular informatics.
    Org Biomol Chem, Vol. 2, No. 22. (21 November 2004), pp. 3204-3218.
    by A Bender, RC Glen
    posted to chemoinformatics by paolo on 2006-05-05 15:03:06 as *** along with 4 people and 2 groups jerome sangeetha noby sithmein Bioinformatics insilicodrug
  • Mining Molecular Fragments: Finding Relevant Substructures of Molecules
    (2002)
    by Christian Borgelt, Michael R Berthold
    posted to chemoinformatics by paolo on 2006-05-01 08:28:34 as ** along with 1 group Bioinformatics
  • Comparison of support vector machine and artificial neural network systems for drug/nondrug classification.
    J Chem Inf Comput Sci, Vol. 43, No. 6. (c 2003), pp. 1882-1889.
    by E Byvatov, U Fechner, J Sadowski, G Schneider
    posted to chemoinformatics machine-learning by paolo on 2006-05-05 15:31:50 as ** along with 2 people and 2 groups sangeetha craigtalbert Bioinformatics insilicodrug
  • Editorial Hot Topic:Advances in Integration of Cheminformatics & Bioinformatics Special Issue (Editor: Petr Kocis)
    Current Drug Discovery Technologies, Vol. 2, No. 2. (June 2005), pp. 53-53.
    by Petr Kocis
    posted to chemoinformatics cheminformatics by noby on 2007-01-23 17:10:34 as ** along with 1 person and 3 groups joergkurtwegner Molecular-Modelling Drug-Design Cheminformatics
  • SMILES, a chemical language and information system. 1. introduction to methodology and encoding rules
    J. Chem. Inf. Comput. Sci., Vol. 28, No. 1. (February 1988), pp. 31-36.
    by David Weininger
    posted to chemoinformatics smiles by massivemayhem on 2008-01-22 12:08:54 as ** along with 2 people and 2 groups camster dbk streptomyces dbk-lab
  • LigandScout: 3-D Pharmacophores Derived from Protein-Bound Ligands and Their Use as Virtual Screening Filters
    J. Chem. Inf. Model., Vol. 45, No. 1. (24 January 2005), pp. 160-169.
    by G Wolber, T Langer
    posted to chemoinformatics pharmacophore by massivemayhem on 2007-10-15 16:28:44 as ** along with 2 people GermanErlenkamp apostola
  • Systems chemical biology
    Nat Chem Biol, Vol. 3, No. 8. (2007), pp. 447-450.
    by Tudor Oprea, Alexander Tropsha, Jean-Loup Faulon, Mark D Rintoul
    posted to systems-biology chemoinformatics by jyuh on 2007-11-19 15:26:12 as ** along with 1 person and 1 group kengg Plantandetc
  • A Cheminformatic Toolkit for Mining Biomedical Knowledge.
    Pharm Res (24 March 2007)
    by Gus R Rosania, Gordon Crippen, Peter Woolf, David States, Kerby Shedden
    posted to drug database chemoinformatics by jyuh on 2008-02-22 03:30:38 as ** along with 1 person kuhn
  • Local and Global Quantitative Structure-Activity Relationship Modeling and Prediction for the Baseline Toxicity
    J. Chem. Inf. Model., Vol. 47, No. 1. (22 January 2007), pp. 159-169.
    by H Yuan, Y Wang, Y Cheng
    posted to chemoinformatics by jxl on 2007-07-17 15:19:27 as ** along with 1 group EC
  • notes A Novel Logic-Based Approach for Quantitative Toxicology Prediction
    J. Chem. Inf. Model., Vol. 47, No. 3. (29 May 2007), pp. 998-1006.
    by A Amini, SH Muggleton, H Lodhi, MJE Sternberg
    posted to chemoinformatics mutcar by jxl on 2007-07-09 11:51:54 as ** along with 1 group EC
  • QSAR - How Good Is It in Practice? Comparison of Descriptor Sets on an Unbiased Cross Section of Corporate Data Sets
    J. Chem. Inf. Model., Vol. 46, No. 5. (25 September 2006), pp. 1924-1936.
    by P Gedeck, B Rohde, C Bartels
    posted to chemoinformatics by jxl on 2008-08-11 16:40:48 as ** along with 1 person daevans
  • notes SLIPPER-2001 - Software for Predicting Molecular Properties on the Basis of Physicochemical Descriptors and Structural Similarity
    J. Chem. Inf. Model., Vol. 42, No. 3. (28 May 2002), pp. 540-549.
    by OA Raevsky, SV Trepalin, HP Trepalina, VA Gerasimenko, OE Raevskaja
    posted to chemoinformatics by jxl on 2007-05-29 16:03:03 as ** along with 1 group EC
  • notes A Review of: Predictive Toxicology
    International Journal of Toxicology, Vol. 25, No. 5. (October 2006), pp. 429-431.
    by Greene, Nigel
    posted to chemoinformatics by jxl on 2006-11-28 17:00:01 as ** along with 1 group EC
  • notes Future of Toxicology-Predictive Toxicology: An Expanded View of "Chemical Toxicity"
    Chem. Res. Toxicol., Vol. 19, No. 10. (16 October 2006), pp. 1257-1262.
    by AM Richard
    posted to chemoinformatics by jxl on 2006-12-12 16:52:03 as ** along with 1 group EC
  • Integration of Structure-Activity Relationship and Artificial Intelligence Systems To Improve in Silico Prediction of Ames Test Mutagenicity
    J. Chem. Inf. Model., Vol. 47, No. 1. (22 January 2007), pp. 34-38.
    by P Mazzatorta, LA Tran, B Schilter, M Grigorov
    posted to chemoinformatics by jxl on 2007-10-25 14:37:29 as ***
  • Chemoinformatics: past, present, and future.
    J Chem Inf Model, Vol. 46, No. 6. (c 2006), pp. 2230-2255.
    by WL Chen
    posted to chemoinformatics review by jxl on 2007-06-15 14:24:09 as ** along with 1 group EC
  • Comparison of the computer programs DEREK and TOPKAT to predict bacterial mutagenicity
    Mutagenesis, Vol. 17, No. 4. (1 July 2002), pp. 321-329.
    by Neal F Cariello, John D Wilson, Ben H Britt, David J Wedd, Brian Burlinson, Vijay Gombar
    posted to chemoinformatics by jxl on 2006-12-18 16:32:51 as ** along with 1 group EC
  • Recent Advances in Chemoinformatics.
    J Chem Inf Model (19 May 2007)
    by Dimitris K Agrafiotis, Deepak Bandyopadhyay, Jörg K Wegner, Herman V Vlijmen
    posted to chemoinformatics by jxl on 2007-06-15 14:18:52 as ** along with 4 people and 4 groups elvinado joergkurtwegner daevans LamBras EC Molecular-Modelling Drug-Design Cheminformatics
  • In vitro approaches to develop weight of evidence (WoE) and mode of action (MoA) discussions with positive in vitro genotoxicity results
    Mutagenesis, Vol. 22, No. 3. (1 May 2007), pp. 161-175.
    by Dj Kirkland, M Aardema, N Banduhn, P Carmichael, R Fautz, J-R Meunier, S Pfuhler
    posted to chemoinformatics mutcar by jxl on 2007-08-09 17:21:08 as ** along with 1 group EC
  • Chemical structure indexing of toxicity data on the internet: moving toward a flat world.
    Curr Opin Drug Discov Devel, Vol. 9, No. 3. (May 2006), pp. 314-325.
    by AM Richard, LS Gold, MC Nicklaus
    posted to chemoinformatics predictive toxicology by jxl on 2007-06-15 14:13:21 as ** along with 1 group EC
  • notes Multiobjective Optimization in Quantitative Structure-Activity Relationships: Deriving Accurate and Interpretable QSARs
    J. Med. Chem., Vol. 45, No. 23. (7 November 2002), pp. 5069-5080.
    by O Nicolotti, VJ Gillet, PJ Fleming, DVS Green
    posted to chemoinformatics by jxl on 2006-11-30 11:09:33 as ** along with 1 group EC
  • Prediction methods and databases within chemoinformatics: emphasis on drugs and drug candidates
    Bioinformatics, Vol. 21, No. 10. (15 May 2005), pp. 2145-2160.
    by Svava O Jonsdottir, Flemming S Jorgensen, Soren Brunak
    posted to chemoinformatics by anita to the group structure-bii on 2005-09-07 05:29:39 as *** along with 2 people nicklynch insilico
  • Here be dragons: docking and screening in an uncharted region of chemical space.
    J Biomol Screen, Vol. 10, No. 7. (October 2005), pp. 667-674.
    by R Brenk, JJ Irwin, BK Shoichet
    posted to chemoinformatics computational docking protein by anita to the group structure-bii on 2005-12-09 02:08:09 as ** along with 1 person blackbart
  • Bioclipse: An open source workbench for chemo- and bioinformatics
    BMC Bioinformatics, Vol. 8, No. 1. (2007)
    by Ola Spjuth, Tobias Helmus, Egon Willighagen, Stefan Kuhn, Martin Eklund, Johannes Wagener, Peter M Rust, Christoph Steinbeck, Jarl Wikberg
    posted to bioinformatics chemoinformatics workbench by fisherp on 2007-02-22 14:00:17 as ** along with 9 people and 3 groups nicklynch eweaver moborg dullhunk kehan egonw sci91078 jyuh alanrw biodiversity_conservation Bioinformatics GrassBase
  • Using provenance to manage knowledge of In Silico experiments
    Brief Bioinform, Vol. 8, No. 3. (1 May 2007), pp. 183-194.
    by Robert Stevens, Jun Zhao, Carole Goble
    posted to bioinformatics chemoinformatics provenance visualisation web-services workbench workflows by fisherp on 2008-06-17 17:36:57 as *** along with 3 people moborg girschick alanrw
  • notes Harvesting Chemical Information from the Internet Using a Distributed Approach: ChemXtreme
    J. Chem. Inf. Model., Vol. 46, No. 2. (27 March 2006), pp. 452-461.
    by M Karthikeyan, S Krishnan, AK Pandey, A Bender
    posted to chemoinformatics by egonw on 2007-08-11 20:02:26 as read
  • Recent developments of the chemistry development kit (CDK) - an open-source java library for chemo- and bioinformatics.
    Curr Pharm Des, Vol. 12, No. 17. (2006), pp. 2111-2120.
    by C Steinbeck, C Hoppe, S Kuhn, M Floris, R Guha, EL Willighagen
    posted to chemoinformatics java opensource by egonw on 2007-06-09 09:28:49 as read along with 2 people kuhn noby
  • notes Molecular query language (MQL)--a context-free grammar for substructure matching.
    J Chem Inf Model, Vol. 47, No. 2. (r 2007), pp. 295-301.
    by E Proschak, JK Wegner, A Schüller, G Schneider, U Fechner
    posted to chemoinformatics graphtheory by egonw on 2007-06-13 10:02:35 as read along with 1 person and 3 groups joergkurtwegner Molecular-Modelling Drug-Design Cheminformatics
  • Chemical markup, XML, and the World Wide Web. 5. Applications of chemical metadata in RSS aggregators.
    J Chem Inf Comput Sci, Vol. 44, No. 2. (r 2004), pp. 462-469.
    by P Murray-Rust, HS Rzepa, MJ Williamson, EL Willighagen
    posted to chemoinformatics cml rss xml by egonw on 2007-06-09 09:30:49 as read along with 1 person pmb
  • Method for the computational comparison of crystal structures
    by EL Willighagen
    posted to chemistry chemoinformatics chemometrics crystal structures by egonw on 2007-06-09 09:30:16 as read
  • An Algorithm for Subgraph Isomorphism
    J. ACM, Vol. 23, No. 1. (January 1976), pp. 31-42.
    by JR Ullmann
    posted to chemoinformatics graphtheory by egonw on 2007-06-09 09:59:08 as **** along with 2 people schlauchi noby
  • The Chemistry Development Kit (CDK): an open-source Java library for Chemo- and Bioinformatics.
    J Chem Inf Comput Sci, Vol. 43, No. 2. (r 2003), pp. 493-500.
    by C Steinbeck, Y Han, S Kuhn, O Horlacher, E Luttmann, E Willighagen
    posted to chemoinformatics java opensource by egonw on 2007-06-09 09:31:09 as read along with 2 people kuhn noby
  • Seven Golden Rules for heuristic filtering of molecular formulas obtained by accurate mass spectrometry
    BMC Bioinformatics, Vol. 8 (27 March 2007), 105.
    by Tobias Kind, Oliver Fiehn
    posted to metabolomics chemoinformatics cdk by egonw on 2008-10-02 14:28:29 as ** along with 1 person groepl
  • Chemistry in bioinformatics.
    BMC Bioinformatics, Vol. 6, No. 1. (7 June 2005)
    by P Murray-Rust, JB Mitchell, HS Rzepa
    posted to bioinformatics chemoinformatics peter-murray-rust by dullhunk on 2007-09-12 14:38:36 as ** along with 3 people and 1 group annagold tny ucbcjbm DocSci
  • PubChemSR: A search and retrieval tool for PubChem.
    Chemistry Central journal, Vol. 2, No. 1. (15 May 2008)
    by David J Wild, Junguk Hur
    posted to chemoinformatics pubchem soap web-services by dullhunk on 2008-05-18 22:08:32 as ** along with 1 person jyuh
  • Computational biochemistry: Old enzymes, new tricks
    Nature, Vol. 453, No. 7192. (07 May 2008), pp. 164-166.
    by Giovanna Ghirlanda
    posted to bioinformatics chemoinformatics by dullhunk on 2008-05-09 14:28:31 as **
  • The Blue Obelisk-interoperability in chemical informatics.
    J Chem Inf Model, Vol. 46, No. 3. (n 2006), pp. 991-998.
    by R Guha, MT Howard, GR Hutchison, P Murray-Rust, H Rzepa, C Steinbeck, J Wegner, EL Willighagen
    posted to cas chemoinformatics identity-crisis inchi kegg smiles by dullhunk on 2007-11-20 16:20:34 as ** along with 3 people nicklynch papatonyhill egonw
  • A Simple Algorithm for Unique Representation of Chemical Structures-Cyclic/Acyclic Functionalized Achiral Molecules
    J. Chem. Inf. Model., Vol. 46, No. 1. (23 January 2006), pp. 52-56.
    by YS Prabhakar, K Balasubramanian
    posted to chemoinformatics molecule_mining by dgront on 2007-11-16 22:40:01 as read
  • Relating protein pharmacology by ligand chemistry
    Nature Biotechnology, Vol. 25, No. 2. (07 February 2007), pp. 197-206.
    by Michael J Keiser, Bryan L Roth, Blaine N Armbruster, Paul Ernsberger, John J Irwin, Brian K Shoichet
    posted to chemoinformatics drug-discovery by dgront on 2008-06-23 17:51:34 as read along with 7 people ucbcjbm Yanno tjimenez kuhn daevans massivemayhem jerome_ucsf_slb
  • Assigning Unique Keys to Chemical Compounds for Data Integration: Some Interesting Counter Examples
    Data Integration in the Life Sciences (2005), pp. 145-157.
    by Greeshma Neglur, Robert L Grossman, Bing Liu
    posted to chemoinformatics molecule_mining by dgront on 2007-11-14 22:00:31 as *****
  • Mathematical Correction for Fingerprint Similarity Measures to Improve Chemical Retrieval.
    J Chem Inf Model (20 April 2007)
    by S J Swamidass, Pierre Baldi
    posted to baldi chemdb cheminformatics chemistry chemoinformatics correction database fingerprint molecules search tanimoto by baldigroup on 2007-11-28 18:54:11 as read along with 2 people kuhn dullhunk
  • Graph kernels for chemical informatics.
    Neural Netw, Vol. 18, No. 8. (October 2005), pp. 1093-1110.
    by L Ralaivola, SJ Swamidass, H Saigo, P Baldi
    posted to baldi chemoinformatics classification fingerprint kernels svm by baldigroup on 2008-01-15 17:48:32 as read along with 2 people kuhn girschick
  • Bounds and Algorithms for Fast Exact Searches of Chemical Fingerprints in Linear and Sublinear Time
    J. Chem. Inf. Model., Vol. 47, No. 2. (26 March 2007), pp. 302-317.
    by SJ Swamidass, P Baldi
    posted to baldi chemdb cheminformatics chemistry chemoinformatics fastsearch fingerprint search tanimoto tversky by baldigroup on 2007-11-28 18:54:55 as read along with 1 person christoph_steinbeck
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