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joergkurtwegners library [46 articles]

Neue Artikel in joergkurtwegners Bibliothek.
  • Virtual screening: Are we there yet?
    posted to drug_design high_throughput_screening review virtual_screening by joergkurtwegner on 2007-06-14 20:50:25 as read along with 1 person and 5 groups sangeetha Bioinformatics Molecular-Modelling Drug-Design Cheminformatics insilicodrug
  • Drug discovery: a historical perspective.
    Science, Vol. 287, No. 5460. (17 March 2000), pp. 1960-1964.
    by J Drews
    posted to drug_design review by joergkurtwegner on 2007-06-14 20:48:50 as read along with 11 people and 5 groups Yanno BragilMassoud nachtalp kuhn Borelli sangeetha jdiggans ramensky LamBras srp33 yaredo Bioinformatics Molecular-Modelling Drug-Design Cheminformatics insilicodrug
  • notes DRUG RESEARCH: MYTHS, HYPE AND REALITY
    Nat Rev Drug Discov, Vol. 2, No. 8. (2003), pp. 665-668.
    by Hugo Kubinyi
    posted to drug_design kubinyi review by joergkurtwegner on 2007-06-14 20:47:32 as read along with 2 people and 3 groups massivemayhem LamBras Molecular-Modelling Drug-Design Cheminformatics
  • IntActopen source resource for molecular interaction data
    Nucleic Acids Research, Vol. 35, No. Supplement 1. (January 2007), pp. D561-D565.
    by S Kerrien, Y Alam-Faruque, B Aranda, I Bancarz, A Bridge, C Derow, E Dimmer, M Feuermann, A Friedrichsen, R Huntley, C Kohler, J Khadake, C Leroy, A Liban, C Lieftink, L Montecchi-Palazzi, S Orchard, J Risse, K Robbe, B Roechert, D Thorneycroft, Y Zhang, R Apweiler, H Hermjakob
    posted to online_collaboration open_access open_source open_standards by joergkurtwegner on 2007-06-10 09:15:09 as read along with 5 people and 3 groups jyuh chad_davis lpfernandes carlk bicko Molecular-Modelling Drug-Design Cheminformatics
  • 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 cheminformatics molecular_query_language mql by joergkurtwegner on 2007-06-05 21:26:47 as read along with 1 person and 3 groups egonw Molecular-Modelling Drug-Design Cheminformatics
  • 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 scaffold_hopping by joergkurtwegner on 2007-06-05 21:23:41 as read along with 1 person and 3 groups sithmein Molecular-Modelling Drug-Design Cheminformatics
  • 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 2006 cheminformatics molecular_modelling review by joergkurtwegner on 2007-06-05 21:17:46 as read along with 4 people and 4 groups elvinado jxl daevans LamBras EC Molecular-Modelling Drug-Design Cheminformatics
  • Structure-based drug design of a novel family of PPARgamma partial agonists: virtual screening, X-ray crystallography, and in vitro/in vivo biological activities.
    J Med Chem, Vol. 49, No. 9. (4 May 2006), pp. 2703-2712.
    by IL Lu, CF Huang, YH Peng, YT Lin, HP Hsieh, CT Chen, TW Lien, HJ Lee, N Mahindroo, E Prakash, A Yueh, HY Chen, CM Goparaju, X Chen, CC Liao, YS Chao, JT Hsu, SY Wu
    posted to scaffold_hopping by joergkurtwegner on 2007-05-17 18:08:16 as ** along with 3 groups Molecular-Modelling Drug-Design Cheminformatics
  • Diketo acid pharmacophore. 2. Discovery of structurally diverse inhibitors of HIV-1 integrase.
    J Med Chem, Vol. 48, No. 25. (15 December 2005), pp. 8009-8015.
    by R Dayam, T Sanchez, N Neamati
    posted to scaffold_hopping by joergkurtwegner on 2007-05-17 18:07:02 as **** along with 3 groups Molecular-Modelling Drug-Design Cheminformatics
  • Efficient method for high-throughput virtual screening based on flexible docking: discovery of novel acetylcholinesterase inhibitors.
    J Med Chem, Vol. 47, No. 20. (23 September 2004), pp. 4818-4828.
    by MY Mizutani, A Itai
    posted to scaffold_hopping by joergkurtwegner on 2007-05-17 18:06:08 as **** along with 1 person and 5 groups sangeetha Bioinformatics Molecular-Modelling Drug-Design Cheminformatics insilicodrug
  • Discovery of cell-permeable non-peptide inhibitors of beta-secretase by high-throughput docking and continuum electrostatics calculations.
    J Med Chem, Vol. 48, No. 16. (11 August 2005), pp. 5108-5111.
    by D Huang, U Lüthi, P Kolb, K Edler, M Cecchini, S Audetat, A Barberis, A Caflisch
    posted to scaffold_hopping by joergkurtwegner on 2007-05-17 18:05:15 as **** along with 1 person and 4 groups yongzhao TSRI_MGL Molecular-Modelling Drug-Design Cheminformatics
  • A shape-based 3-D scaffold hopping method and its application to a bacterial protein-protein interaction.
    J Med Chem, Vol. 48, No. 5. (10 March 2005), pp. 1489-1495.
    by TS Rush, JA Grant, L Mosyak, A Nicholls
    posted to scaffold_hopping by joergkurtwegner on 2007-05-17 18:01:29 as **** along with 2 people and 3 groups higueruelo ihaque Molecular-Modelling Drug-Design Cheminformatics
  • Efficient 3D database screening for novel HIV-1 IN inhibitors.
    J Chem Inf Comput Sci, Vol. 44, No. 4. (g 2004), pp. 1450-1455.
    by ML Barreca, A Rao, L De Luca, M Zappalà, C Gurnari, P Monforte, E De Clercq, B Van Maele, Z Debyser, M Witvrouw, JM Briggs, A Chimirri
    posted to scaffold_hopping by joergkurtwegner on 2007-05-17 17:59:45 as **** along with 3 groups Molecular-Modelling Drug-Design Cheminformatics
  • Identification of phosphodiesterase-1 and 5 dual inhibitors by a ligand-based virtual screening optimized for lead evolution.
    Bioorg Med Chem Lett, Vol. 16, No. 5. (1 March 2006), pp. 1371-1379.
    by K Yamazaki, N Kusunose, K Fujita, H Sato, S Asano, A Dan, M Kanaoka
    posted to scaffold_hopping by joergkurtwegner on 2007-05-17 17:58:04 as **** along with 3 groups Molecular-Modelling Drug-Design Cheminformatics
  • New inhibitors of the Tat-TAR RNA interaction found with a "fuzzy" pharmacophore model.
    Chembiochem, Vol. 6, No. 6. (June 2005), pp. 1119-1125.
    by S Renner, V Ludwig, O Boden, U Scheffer, M Göbel, G Schneider
    posted to scaffold_hopping by joergkurtwegner on 2007-05-17 17:54:21 as read along with 3 groups Molecular-Modelling Drug-Design Cheminformatics
  • 2-(Benzimidazol-2-yl)quinoxalines: a novel class of selective antagonists at human A(1) and A(3) adenosine receptors designed by 3D database searching.
    J Med Chem, Vol. 48, No. 26. (29 December 2005), pp. 8253-8260.
    by E Novellino, B Cosimelli, M Ehlardo, G Greco, M Iadanza, A Lavecchia, MG Rimoli, A Sala, A Da Settimo, G Primofiore, F Da Settimo, S Taliani, C La Motta, KN Klotz, D Tuscano, ML Trincavelli, C Martini
    posted to scaffold_hopping by joergkurtwegner on 2007-05-17 17:12:31 as **** along with 3 groups Molecular-Modelling Drug-Design Cheminformatics
  • Chemogenomics: structuring the drug discovery process to gene families.
    Drug Discov Today, Vol. 11, No. 19-20. (October 2006), pp. 880-888.
    by CJ Harris, AP Stevens
    posted to cheminformatics chemogenomics computational_chemistry drug_design by joergkurtwegner on 2006-09-29 20:21:16 as **** along with 3 groups Molecular-Modelling Drug-Design Cheminformatics
  • Can open-source R&D reinvigorate drug research?
    Nature Reviews Drug Discovery, Vol. 5, No. 9. (18 August 2006), pp. 723-729.
    by Bernard Munos
    posted to drug_design open_source by joergkurtwegner on 2006-09-13 19:17:36 as **** along with 3 people and 3 groups noby junehlee dnugent Molecular-Modelling Drug-Design Cheminformatics
  • Current status of antiretroviral therapy
    Expert Opinion on Pharmacotherapy, Vol. 7, No. 12. (August 2006), pp. 1541-1554.
    by Temesgen, Zelalem, Warnke, David, Kasten, J Mary
    posted to drug_design hiv virology by joergkurtwegner on 2006-09-10 19:48:43 as **** along with 3 groups Molecular-Modelling Drug-Design Cheminformatics
  • 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 bioinformatics cheminformatics by joergkurtwegner on 2006-09-07 21:37:00 as ** along with 1 person and 3 groups noby Molecular-Modelling Drug-Design Cheminformatics
  • Assignment Kernels For Chemical Compounds
    (2005), pp. 913-918.
    by H Fröhlich, JK Wegner, A Zell
    posted to adme cheminformatics data_mining graph_mining kernel qsar svm toxicity by joergkurtwegner on 2006-09-07 21:32:17 as read along with 3 groups Molecular-Modelling Drug-Design Cheminformatics
  • Optimal Assignment Kernels For Attributed Molecular Graphs
    (August 2005), pp. 225-232.
    by H Fröhlich, JK Wegner, A Zell
    posted to cheminformatics data_mining graph_mining kernel qsar svm toxicity by joergkurtwegner on 2006-09-07 21:31:16 as read along with 3 groups Molecular-Modelling Drug-Design Cheminformatics
  • Kernel Functions for Attributed Molecular Graphs -- A New Similarity Based Approach To ADME Prediction in Classification and Regression
    QSAR Comb. Sci., Vol. 25 (2006), pp. 317-326.
    by H Fröhlich, JK Wegner, F Sieker, A Zell
    posted to adme cheminformatics data_mining graph_mining kernel qsar svm by joergkurtwegner on 2006-09-07 21:29:49 as read along with 3 groups Molecular-Modelling Drug-Design Cheminformatics
  • The Blue Obelisk--Interoperability in Chemical Informatics
    Journal of Chemical Information and Modeling, Vol. 46 (2006), pp. 991-998.
    by R Guha, MT Howard, GR Hutchison, Murray P Rust, H Rzepa, C Steinbeck, JK Wegner, EL Willighagen
    posted to cheminformatics collaboration networking open_access open_source open_standards by joergkurtwegner on 2006-09-07 21:25:12 as read along with 1 person and 3 groups noby Molecular-Modelling Drug-Design Cheminformatics
  • Data and Graph Mining in Chemical Space for ADME and Activity Data Sets
    QSAR Comb. Sci., Vol. 25 (2006), pp. 205-220.
    by JK Wegner, H Fröhlich, H Mielenz, A Zell
    posted to adme cheminformatics clique_detection data_mining graph_mining hscs maximum_common_substructure mcs qsar by joergkurtwegner on 2006-09-07 21:22:13 as read along with 1 person and 4 groups azygmunt Molecular-Modelling Drug-Design Cheminformatics AGH-IISG
  • Mining the Space of Graph Properties
    by Glen Jeh, Jennifer Widom
    posted to data_mining graph_mining by joergkurtwegner on 2006-09-07 20:37:54 as *** along with 4 people and 5 groups MaineC AbnerCYH azygmunt kaineci Molecular-Modelling Drug-Design Cheminformatics AGH-IISG CSBBGraphTheory
  • Graph mining: Laws, generators, and algorithms
    ACM Comput. Surv., Vol. 38, No. 1. (2006)
    by Deepayan Chakrabarti, Christos Faloutsos
    posted to data_mining graph_mining by joergkurtwegner on 2006-09-07 20:25:01 as **** along with 24 people and 7 groups Torsten_Holmer pdlug jrw mapio tmmurali ChaTo scis0000001 bigbossman AbnerCYH rgb graphminer azygmunt Repton jaspervoskuilen nvemuri iris_2001 InternetAlgorithms tuttle furykerry gimbiri kozaki patrickhoefler styliani krisl Molecular-Modelling Drug-Design Cheminformatics pileWorks AGH-IISG CSBBGraphTheory Community_SSTZ
  • Conformational dynamics and enzyme activity
    Biochimie, Vol. 80, No. 1. (January 1998), pp. 33-42.
    by J Yon, D Perahia, C Ghelis
    posted to molecular_modelling by joergkurtwegner on 2006-08-20 22:48:11 as ***** along with 1 person and 5 groups barry structural_bioinformatics Bioinformatics Molecular-Modelling Drug-Design Cheminformatics
  • Structural mechanisms for domain movements in proteins
    Biochemistry, Vol. 33, No. 22. (1994), pp. 6739-6749.
    by M Gerstein, A Lesk, C Chothia
    posted to molecular_modelling by joergkurtwegner on 2006-08-20 22:47:10 as ***** along with 4 people and 5 groups ana barry pansapiens tny structural_bioinformatics Bioinformatics Molecular-Modelling Drug-Design Cheminformatics
  • Evolution of protein structures and functions.
    Curr Opin Struct Biol, Vol. 12, No. 3. (June 2002), pp. 400-408.
    by LN Kinch, NV Grishin
    posted to molecular_modelling by joergkurtwegner on 2006-08-20 22:46:57 as **** along with 5 people and 7 groups korakot karbak matzke ana barry Philosophy_of_Information Blog_and_Wiki_Research structural_bioinformatics Bioinformatics Molecular-Modelling Drug-Design Cheminformatics
  • Geometric Hashing: An Overview
    IEEE Computational Science and Engineering, Vol. 4 (1997), pp. 10-21.
    by H Wolfson, I Rigoutsos
    posted to molecular_modelling by joergkurtwegner on 2006-08-20 22:46:43 as *** along with 1 person and 5 groups barry structural_bioinformatics Bioinformatics Molecular-Modelling Drug-Design Cheminformatics
  • New tools and data for improving structures, using all-atom contacts.
    Methods Enzymol, Vol. 374 (2003), pp. 385-412.
    by JS Richardson, WA Bryan, DC Richardson
    posted to molecular_modelling by joergkurtwegner on 2006-08-20 22:45:22 as ** along with 1 person and 5 groups barry structural_bioinformatics Bioinformatics Molecular-Modelling Drug-Design Cheminformatics
  • MolMovDB: analysis and visualization of conformational change and structural flexibility.
    Nucleic Acids Res, Vol. 31, No. 1. (1 January 2003), pp. 478-482.
    by N Echols, D Milburn, M Gerstein
    posted to molecular_modelling by joergkurtwegner on 2006-08-20 22:45:17 as ** along with 3 people and 6 groups barry nigham yongzhao structural_bioinformatics Bioinformatics TSRI_MGL Molecular-Modelling Drug-Design Cheminformatics
  • Protein-protein interactions: a review of protein dimer structures.
    Prog Biophys Mol Biol, Vol. 63, No. 1. (1995), pp. 31-65.
    by S Jones, JM Thornton
    posted to molecular_modelling by joergkurtwegner on 2006-08-20 22:45:08 as ***** along with 3 people and 5 groups bicko barry chad_davis structural_bioinformatics Bioinformatics Molecular-Modelling Drug-Design Cheminformatics
  • Computational alanine scanning of protein-protein interfaces.
    Sci STKE, Vol. 2004, No. 219. (10 February 2004)
    by T Kortemme, DE Kim, D Baker
    posted to molecular_modelling by joergkurtwegner on 2006-08-20 22:45:02 as **** along with 4 people and 6 groups barry sangeetha blackbart skoddet structural_bioinformatics Bioinformatics Molecular-Modelling Drug-Design Cheminformatics insilicodrug
  • Clustering of low-energy conformations near the native structures of small proteins.
    Proc Natl Acad Sci U S A, Vol. 95, No. 19. (15 September 1998), pp. 11158-11162.
    by D Shortle, KT Simons, D Baker
    posted to molecular_modelling by joergkurtwegner on 2006-08-20 22:44:57 as **** along with 3 people and 5 groups barry thaliana dgront structural_bioinformatics Bioinformatics Molecular-Modelling Drug-Design Cheminformatics
  • Visualizing and quantifying molecular goodness-of-fit: small-probe contact dots with explicit hydrogen atoms
    Journal of Molecular Biology, Vol. 285, No. 4. (29 January 1999), pp. 1711-1733.
    by Michael J Word, Simon C Lovell, Thomas H Labean, Hope C Taylor, Michael E Zalis, Brent K Presley, Jane S Richardson, David C Richardson
    posted to molecular_modelling by joergkurtwegner on 2006-08-20 22:44:38 as ** along with 3 people and 5 groups dgront barry chad_davis structural_bioinformatics Bioinformatics Molecular-Modelling Drug-Design Cheminformatics
  • Structure validation by Calpha geometry: phi,psi and Cbeta deviation
    Proteins, Vol. 50, No. 3. (15 February 2003), pp. 437-450.
    by Simon C Lovell, Ian W Davis, Arendall, Paul I de Bakker, Michael J Word, Michael G Prisant, Jane S Richardson, David C Richardson
    posted to molecular_modelling by joergkurtwegner on 2006-08-20 22:44:32 as **** along with 2 people and 6 groups barry sangeetha structural_bioinformatics Bioinformatics Molecular-Modelling Drug-Design Cheminformatics insilicodrug
  • The penultimate rotamer library
    Proteins, Vol. 40, No. 3. (15 August 2000), pp. 389-408.
    by SC Lovell, JM Word, JS Richardson, DC Richardson
    posted to molecular_modelling by joergkurtwegner on 2006-08-20 22:44:26 as ** along with 2 people and 5 groups barry LamBras structural_bioinformatics Bioinformatics Molecular-Modelling Drug-Design Cheminformatics
  • Rotamer Libraries in the 21st Century
    Current Opinion in Structural Biology, Vol. 12, No. 4. (01 August 2002), pp. 431-440.
    by Jr Dunbrack
    posted to molecular_modelling by joergkurtwegner on 2006-08-20 22:44:22 as ** along with 3 people and 5 groups apaydin barry LamBras structural_bioinformatics Bioinformatics Molecular-Modelling Drug-Design Cheminformatics
  • Flexibility and conformational entropy in protein-protein binding
    Structure (London, England: 1993), Vol. 14, No. 4. (April 2006), pp. 683-693.
    by Raik Grunberg, Michael Nilges, Johan Leckner
    posted to molecular_modelling by joergkurtwegner on 2006-08-20 22:44:19 as **** along with 1 person and 5 groups barry structural_bioinformatics Bioinformatics Molecular-Modelling Drug-Design Cheminformatics
  • Can Conformational Change Be Described by Only a Few Normal Modes?
    Biophys. J., Vol. 90, No. 5. (1 March 2006), pp. 1583-1593.
    by Paula Petrone, Vijay S Pande
    posted to computational_chemistry molecular_modelling by joergkurtwegner on 2006-08-20 22:38:12 as *** along with 10 people and 7 groups BragilMassoud barry dimka aqeel shuns yongzhao xdeupi choonpeng daevans LamBras structural_bioinformatics Bioinformatics TSRI_MGL Molecular-Modelling Drug-Design Cheminformatics LabCompMed
  • Web-based cheminformatics and molecular property prediction tools supporting drug design and development at Novartis.
    SAR QSAR Environ Res, Vol. 14, No. 5-6. (c 2003), pp. 321-328.
    by P Ertl, J Mühlbacher, B Rohde, P Selzer
    posted to cheminformatics by joergkurtwegner on 2006-08-20 22:18:19 as read along with 3 groups Molecular-Modelling Drug-Design Cheminformatics
  • Prediction of Aqueous Solubility and Partition Coefficient Optimized by a Genetic Algorithm Based Descriptor Selection Method
    J. Chem. Inf. Comput. Sci., Vol. 43 (2003), pp. 1077-1084.
    by JK Wegner, A Zell
    posted to ann cheminformatics clique_detection data_mining evolutionary_algorithm feature_selection information_theory solubility by joergkurtwegner on 2006-08-20 21:28:17 as read along with 3 groups Molecular-Modelling Drug-Design Cheminformatics
  • Feature selection for Descriptor based Classification Models. 2. Human Intestinal Absorption (HIA)
    J. Chem. Inf. Comput. Sci., Vol. 44 (2004), pp. 931-939.
    by JK Wegner, H Fröhlich, A Zell
    posted to ann cheminformatics clique_detection data_mining evolutionary_algorithm feature_selection information_theory solubility by joergkurtwegner on 2006-08-20 21:28:17 as read along with 3 groups Molecular-Modelling Drug-Design Cheminformatics
  • Feature selection for Descriptor based Classification Models. 1. Theory and GA--SEC Algorithm
    J. Chem. Inf. Comput. Sci., Vol. 44 (2004), pp. 921-930.
    by JK Wegner, H Fröhlich, A Zell
    posted to ann cheminformatics clique_detection data_mining evolutionary_algorithm feature_selection information_theory solubility by joergkurtwegner on 2006-08-20 21:28:16 as read along with 3 groups Molecular-Modelling Drug-Design Cheminformatics
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