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schlauchi library [72 articles]

Статьи, недавно добавленные в библиотеку schlauchi .
  • Lessons in Molecular Recognition. 2. Assessing and Improving Cross-Docking Accuracy
    J. Chem. Inf. Model. (23 October 2007)
    by JJ Sutherland, RK Nandigam, JA Erickson, M Vieth
    posted to no-tag by schlauchi on 2007-11-22 10:43:45 as read along with 1 person daevans
  • An introduction to ROC analysis
    Pattern Recognition Letters, Vol. 27, No. 8. (June 2006), pp. 861-874.
    by Tom Fawcett
    posted to roc by schlauchi on 2007-11-21 10:44:45 as read along with 19 people and 7 groups AbnerCYH ldietz vavi dquest sdvillal xiaoyan2006 dwf camu vmoa drivard nklee imrchen kmdaily gsiwo tgyork idonaldson napvasconcelos cdeane haiyeong Skill-Inference Bioinformatics Crypto VT_DLRL Randomness LIVIA BergmanLab
  • ROCR: visualizing classifier performance in R.
    Bioinformatics (11 August 2005)
    by Tobias Sing, Oliver Sander, Niko Beerenwinkel, Thomas Lengauer
    posted to learning machine by schlauchi on 2007-11-09 12:58:51 as ** along with 8 people and 4 groups BragilMassoud ana barry Ayest lyongu marcius gokhan za structural_bioinformatics Bioinformatics BioinfoCIPF SGU-CIPF
  • Do Structurally Similar Ligands Bind in a Similar Fashion?
    J. Med. Chem., Vol. 49, No. 23. (16 November 2006), pp. 6716-6725.
    by J Bostrom, A Hogner, S Schmitt
    posted to docking homdock by schlauchi on 2007-09-14 09:20:19 as ** along with 2 people daevans superpyrin
  • GlamDock: Development and Validation of a New Docking Tool on Several Thousand Protein-Ligand Complexes.
    J Chem Inf Model, Vol. 47, No. 4. (g 2007), pp. 1657-1672.
    by S Tietze, J Apostolakis
    posted to docking by schlauchi on 2007-07-31 15:39:37 as ** along with 1 person sim82
  • Structure-based virtual ligand screening with LigandFit: Pose prediction and enrichment of compound collections.
    Proteins, Vol. 68, No. 3. (15 August 2007), pp. 712-725.
    by M Montes, MA Miteva, BO Villoutreix
    posted to no-tag by schlauchi on 2007-07-30 11:36:53 as *****
  • Virtual screening workflow development guided by the "receiver operating characteristic" curve approach. Application to high-throughput docking on metabotropic glutamate receptor subtype 4.
    J Med Chem, Vol. 48, No. 7. (7 April 2005), pp. 2534-2547.
    by N Triballeau, F Acher, I Brabet, JP Pin, HO Bertrand
    posted to no-tag by schlauchi on 2007-07-30 11:23:30 as ** along with 3 people BragilMassoud nachtalp peprovy
  • Optimal docking area: a new method for predicting protein-protein interaction sites.
    Proteins, Vol. 58, No. 1. (1 January 2005), pp. 134-143.
    by J Fernandez-Recio, M Totrov, C Skorodumov, R Abagyan
    posted to no-tag by schlauchi on 2007-07-30 11:19:29 as ** along with 4 people and 2 groups jwm bicko cjeans marti Radiation_Damage Stressosome
  • Predicting substrates by docking high-energy intermediates to enzyme structures.
    J Am Chem Soc, Vol. 128, No. 49. (13 December 2006), pp. 15882-15891.
    by JC Hermann, E Ghanem, Y Li, FM Raushel, JJ Irwin, BK Shoichet
    posted to no-tag by schlauchi on 2007-07-30 11:18:02 as **
  • Automated docking in crystallography: analysis of the substrates of aconitase.
    Proteins, Vol. 17, No. 1. (September 1993), pp. 1-10.
    by DS Goodsell, H Lauble, CD Stout, AJ Olson
    posted to alternative biniding modes by schlauchi on 2007-07-24 10:38:51 as **
  • Molecular basis of crossreactivity and the limits of antibody-antigen complementarity.
    Nature, Vol. 365, No. 6449. (28 October 1993), pp. 859-863.
    by JH Arevalo, MJ Taussig, IA Wilson
    posted to hdock by schlauchi on 2007-04-02 11:15:10 as **
  • Three-dimensional structure of an anti-steroid Fab' and progesterone-Fab' complex.
    J Mol Biol, Vol. 231, No. 1. (5 May 1993), pp. 103-118.
    by JH Arevalo, EA Stura, MJ Taussig, IA Wilson
    posted to hdock by schlauchi on 2007-03-30 16:03:00 as **
  • Docking small ligands in flexible binding sites
    Journal of Computational Chemistry, Vol. 19, No. 1. (1998), pp. 21-37.
    by Joannis Apostolakis, Andreas Plückthun, Amedeo Caflisch
    posted to docking hdock by schlauchi on 2007-03-29 14:48:40 as ** along with 1 person BragilMassoud
  • Evaluation of the FLEXX incremental construction algorithm for protein-ligand docking.
    Proteins, Vol. 37, No. 2. (1 November 1999), pp. 228-241.
    by B Kramer, M Rarey, T Lengauer
    posted to docking hdock by schlauchi on 2007-03-29 13:44:40 as ** along with 1 person BragilMassoud
  • Development and validation of a modular, extensible docking program: DOCK 5.
    J Comput Aided Mol Des (6 December 2006)
    by Demetri T Moustakas, P T Lang, Scott Pegg, Eric Pettersen, Irwin D Kuntz, Natasja Brooijmans, Robert C Rizzo
    posted to hdock by schlauchi on 2007-03-29 11:17:05 as ** along with 2 people and 1 group BragilMassoud yongzhao TSRI_MGL
  • Optimizing fragment and scaffold docking by use of molecular interaction fingerprints.
    J Chem Inf Model, Vol. 47, No. 1. (b 2007), pp. 195-207.
    by G Marcou, D Rognan
    posted to hdock by schlauchi on 2007-03-27 16:30:42 as ** along with 4 people sithmein BragilMassoud peprovy massivemayhem
  • Graph-Based Molecular Alignment (GMA)
    J. Chem. Inf. Model., Vol. 47, No. 2. (26 March 2007), pp. 591-601.
    by J Marialke, R Korner, S Tietze, J Apostolakis
    posted to hdock by schlauchi on 2007-03-27 16:27:43 as ** along with 1 person superpyrin
  • Flexible docking under pharmacophore type constraints.
    J Comput Aided Mol Des, Vol. 16, No. 2. (February 2002), pp. 129-149.
    by SA Hindle, M Rarey, C Buning, T Lengaue
    posted to hdock pharmacophores by schlauchi on 2007-03-27 16:23:48 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 no-tag by schlauchi on 2007-01-05 13:16:42 as ***** along with 4 people BragilMassoud nachtalp apostola daevans
  • Comparative evaluation of eight docking tools for docking and virtual screening accuracy.
    Proteins, Vol. 57, No. 2. (1 November 2004), pp. 225-242.
    by E Kellenberger, J Rodrigo, P Muller, D Rognan
    posted to docking hdock by schlauchi on 2006-11-14 17:48:24 as * along with 3 people and 2 groups BragilMassoud dgruiz sangeetha Bioinformatics insilicodrug
  • The sensitivity of the results of molecular docking to induced fit effects: application to thrombin, thermolysin and neuraminidase.
    J Comput Aided Mol Des, Vol. 13, No. 6. (November 1999), pp. 547-562.
    by CW Murray, CA Baxter, AD Frenkel
    posted to docking by schlauchi on 2006-11-14 13:19:34 as **
  • PRO_LIGAND: an approach to de novo molecular design. 2. Design of novel molecules from molecular field analysis (MFA) models and pharmacophores.
    J Med Chem, Vol. 37, No. 23. (11 November 1994), pp. 3994-4002.
    by B Waszkowycz, DE Clark, D Frenkel, J Li, CW Murray, B Robson, DR Westhead
    posted to docking by schlauchi on 2006-11-14 13:12:06 as **
  • Available from Daylight Chemical Information Systems Inc., 27401 Los Altos, Suite Nr 360, Mission Viejo, CA 92691
    posted to similarity by schlauchi on 2006-11-14 11:50:07 as ** along with 1 person nachtalp
  • Graph based molecular alignment
    by J Marialke, R Koerner, S Tietze, J Apostolakis
    posted to gma by schlauchi on 2006-11-14 11:15:01 as read
  • An Algorithm for Subgraph Isomorphism
    J. ACM, Vol. 23, No. 1. (January 1976), pp. 31-42.
    by JR Ullmann
    posted to identification subgraph by schlauchi on 2006-11-13 09:21:34 as ** along with 2 people egonw noby
  • A solution for the best rotation to relate two sets of vectors
    Acta Crystallographica Section A, Vol. 32, No. 5. (Sep 1976), pp. 922-923.
    by W Kabsch
    posted to hdock superposition by schlauchi on 2006-11-13 09:13:43 as **
  • Evolution of the Pharmacophore concept in Pharmaceutical science
    Vol. 2 (1999), pp. 3-12.
    by P Gund
    edited by OF Guner
    posted to no-tag by schlauchi on 2006-11-13 09:09:05 as **
  • Automatic identification and representation of protein binding sites for molecular docking.
    Protein Sci, Vol. 6, No. 3. (March 1997), pp. 524-533.
    by J Ruppert, W Welch, AN Jain
    posted to protomol by schlauchi on 2006-11-09 19:14:16 as ** along with 2 people BragilMassoud nachtalp
  • Multiple automatic base selection: protein-ligand docking based on incremental construction without manual intervention.
    J Comput Aided Mol Des, Vol. 11, No. 4. (July 1997), pp. 369-384.
    by M Rarey, B Kramer, T Lengauer
    posted to docking by schlauchi on 2006-11-09 17:38:17 as ***
  • Placement of medium-sized molecular fragments into active sites of proteins.
    J Comput Aided Mol Des, Vol. 10, No. 1. (February 1996), pp. 41-54.
    by M Rarey, S Wefing, T Lengauer
    posted to docking by schlauchi on 2006-11-09 17:33:59 as ** along with 2 people BragilMassoud tjimenez
  • notes Flexible protein-ligand docking by global energy optimization in internal coordinates
    Proteins: Structure, Function, and Genetics, Vol. 29, No. S1. (1997), pp. 215-220.
    by Maxim Totrov, Ruben Abagyan
    posted to docking by schlauchi on 2006-11-09 16:20:30 as **
  • Minimizing false positives in kinase virtual screens.
    Proteins (17 May 2006)
    by Emanuele Perola
    posted to docking screening by schlauchi on 2006-11-08 20:35:05 as ** along with 1 person BragilMassoud
  • sc-PDB: an annotated database of druggable binding sites from the Protein Data Bank.
    J Chem Inf Model, Vol. 46, No. 2. (r 2006), pp. 717-727.
    by E Kellenberger, P Muller, C Schalon, G Bret, N Foata, D Rognan
    posted to datasets by schlauchi on 2006-11-06 09:09:58 as ** along with 4 people and 1 group BragilMassoud caporaso daevans ramensky biomedical-nlp
  • The development of a simple empirical scoring function to estimate the binding constant for a protein-ligand complex of known three-dimensional structure.
    J Comput Aided Mol Des, Vol. 8, No. 3. (June 1994), pp. 243-256.
    by HJ Böhm
    posted to energy by schlauchi on 2006-10-27 14:34:40 as ** along with 4 people BragilMassoud nachtalp nickolay papatonyhill
  • Time-efficient docking of flexible ligands into active sites of proteins.
    Proc Int Conf Intell Syst Mol Biol, Vol. 3 (1995), pp. 300-308.
    by M Rarey, B Kramer, T Lengauer
    posted to docking hdock by schlauchi on 2006-10-27 14:17:53 as ** along with 1 person bicko
  • Flexible protein-ligand docking by global energy optimization in internal coordinates.
    Proteins, Vol. Suppl 1 (1997), pp. 215-220.
    by M Totrov, R Abagyan
    posted to docking by schlauchi on 2006-10-27 11:10:11 as **** along with 2 people kazemi LamBras
  • An Alternative Method for the Alignment of Molecular Structures: Maximizing Electrostatic and Steric Overlap
    Tetrahedron Comput. Methodol., Vol. 3 (1990), pp. 615-633.
    by SK Kearsley, GM Smith
    posted to energy by schlauchi on 2006-10-26 15:33:50 as **
  • Ligand-based structural hypotheses for virtual screening.
    J Med Chem, Vol. 47, No. 4. (12 February 2004), pp. 947-961.
    by AN Jain
    posted to superposition by schlauchi on 2006-10-26 14:09:09 as **** along with 4 people and 2 groups BragilMassoud nachtalp sangeetha jarasch Bioinformatics insilicodrug
  • An Alternative Method for the Alignment of Molecular Structures: Maximizing Electrostatic and Steric Overlap.
    Tetrahedron Comput. Methodol., Vol. 3 (1990), pp. 615-633.
    by Kearsley
    posted to similarity by schlauchi on 2006-10-26 13:49:08 as **
  • A general and fast scoring function for protein-ligand interactions: a simplified potential approach.
    J Med Chem, Vol. 42, No. 5. (11 March 1999), pp. 791-804.
    by I Muegge, YC Martin
    posted to energy by schlauchi on 2006-10-26 10:49:28 as **
  • Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes.
    J Comput Aided Mol Des, Vol. 11, No. 5. (September 1997), pp. 425-445.
    by MD Eldridge, CW Murray, TR Auton, GV Paolini, RP Mee
    posted to energy hdock by schlauchi on 2006-10-26 10:21:32 as ** along with 2 people BragilMassoud nachtalp
  • Comparative evaluation of 11 scoring functions for molecular docking.
    J Med Chem, Vol. 46, No. 12. (5 June 2003), pp. 2287-2303.
    by R Wang, Y Lu, S Wang
    posted to energy by schlauchi on 2006-10-26 10:14:54 as ** along with 3 people dgruiz P2324548 peprovy
  • A point-charge force field for molecular mechanics simulations of proteins based on condensed-phase quantum mechanical calculations.
    J Comput Chem, Vol. 24, No. 16. (December 2003), pp. 1999-2012.
    by Y Duan, C Wu, S Chowdhury, MC Lee, G Xiong, W Zhang, R Yang, P Cieplak, R Luo, T Lee, J Caldwell, J Wang, P Kollman
    posted to energy by schlauchi on 2006-10-26 09:41:39 as ** along with 1 person and 1 group xdeupi LabCompMed
  • CHARMM: A Program for Macromolecular Energy, Minimization, and Dynamics Calculations
    J. Comp. Chem., Vol. 4 (1983), pp. 187-217.
    by Brooks
    posted to energy by schlauchi on 2006-10-26 09:40:07 as **
  • A fast flexible docking method using an incremental construction algorithm.
    J Mol Biol, Vol. 261, No. 3. (23 August 1996), pp. 470-489.
    by M Rarey, B Kramer, T Lengauer, G Klebe
    posted to docking hdock by schlauchi on 2006-10-25 16:09:10 as ** along with 4 people BragilMassoud tjimenez nachtalp superpyrin
  • Development and validation of a genetic algorithm for flexible docking.
    J Mol Biol, Vol. 267, No. 3. (4 April 1997), pp. 727-748.
    by G Jones, P Willett, RC Glen, AR Leach, R Taylor
    posted to docking hdock by schlauchi on 2006-10-25 15:34:44 as *** along with 2 people BragilMassoud nachtalp
  • Automated docking of substrates to proteins by simulated annealing.
    Proteins, Vol. 8, No. 3. (1990), pp. 195-202.
    by DS Goodsell, AJ Olson
    posted to docking hdock by schlauchi on 2006-10-25 15:05:29 as ** along with 3 people BragilMassoud apostola robert
  • A review of protein-small molecule docking methods.
    J Comput Aided Mol Des, Vol. 16, No. 3. (March 2002), pp. 151-166.
    by RD Taylor, PJ Jewsbury, JW Essex
    posted to docking by schlauchi on 2006-10-25 11:10:46 as ** along with 3 people and 4 groups marcius sangeetha massivemayhem Bioinformatics insilicodrug BioinfoCIPF SGU-CIPF
  • A detailed comparison of current docking and scoring methods on systems of pharmaceutical relevance.
    Proteins, Vol. 56, No. 2. (1 August 2004), pp. 235-249.
    by E Perola, WP Walters, PS Charifson
    posted to docking by schlauchi on 2006-10-25 11:03:52 as **** along with 3 people and 3 groups BragilMassoud yongzhao marcius TSRI_MGL BioinfoCIPF SGU-CIPF
  • Computational methods for the structural alignment of molecules.
    J Comput Aided Mol Des, Vol. 14, No. 3. (March 2000), pp. 215-232.
    by C Lemmen, T Lengauer
    posted to superposition by schlauchi on 2006-10-14 19:54:59 as ***** along with 5 people BragilMassoud tjimenez nachtalp chad_davis superpyrin
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