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noby's watchlist [179 articles]

Recent papers matching noby's watchlist criteria
  • Drug-like properties and the causes of poor solubility and poor permeability
    Journal of Pharmacological and Toxicological Methods, Vol. 44, No. 1. ( 2000), pp. 235-249.
    by Christopher A Lipinski
    posted to virtual_screening library_design druglike drugdesign cheminformatics adme by LamBras on 2008-08-19 10:35:04 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 by jxl on 2008-08-15 13:40:59 as **
  • Bioinformatics and cheminformatics: Where do the twain meet?
    Current opinion in drug discovery & development, Vol. 11, No. 3. (May 2008), pp. 311-319.
    by N Sukumar, M Krein, CM Breneman
    posted to cheminformatics bioinformatics by dullhunk on 2008-08-13 14:20:17 as **
  • 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
  • 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 virtual_screening cheminformatics by thanatos on 2008-08-11 08:12:21 as ****
  • ChemmineR: A Compound Mining Framework for R.
    Bioinformatics (Oxford, England) (2 July 2008)
    by Yiqun Cao, Anna Charisi, Li-Chang C Cheng, Tao Jiang, Thomas Girke
    posted to statistics r mining data cheminformatics by nickolay on 2008-08-05 18:20:45 as *** along with 2 people girschick jyuh
  • An Introduction to Chemoinformatics
    (01 September 2007)
    by Andrew R Leach, Valerie J Gillet
    posted to cheminformatics by dullhunk on 2008-07-31 16:22:39 as **
  • notes Chemoinformatics: A Textbook
    (07 October 2003)
    edited by Johann Gasteiger, Thomas Engel
    posted to gochebi cheminformatics by dullhunk on 2008-07-31 16:19:34 as **
  • Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit.
    Chemistry Central journal, Vol. 2 (2008)
    by NM O'Boyle, C Morley, GR Hutchison
    posted to pybel openbabel cheminformatics by massivemayhem on 2008-07-29 11:49:07 as **
  • Group Contribution Method for Thermodynamic Analysis of Complex Metabolic Networks
    Biophys. J., Vol. 95, No. 3. (1 August 2008), pp. 1487-1499.
    by Matthew D Jankowski, Christopher S Henry, Linda J Broadbelt, Vassily Hatzimanikatis
    posted to metabolic-reconstruction group-contribution cheminformatics by JeremyZucker on 2008-07-23 02:03:11 as **
  • 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 docking cheminformatics by thanatos on 2008-07-15 16:53:15 as ** along with 5 people BragilMassoud daevans ramensky hmk superpyrin
  • 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 conformation cheminformatics 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 combinatorial_libraries cheminformatics by thanatos on 2008-07-15 13:58:47 as **
  • Novel software tools for chemical diversity
    Perspectives in Drug Discovery and Design, Vol. 9-11, No. 0. (January 1998), pp. 339-353.
    by RS Pearlman, KM Smith
    posted to diversity_selection clustering cheminformatics by sithmein on 2008-07-15 12:55:53 as ** along with 1 person girschick
  • 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 shapes docking cheminformatics by thanatos on 2008-07-11 12:46:06 as ** along with 5 people BragilMassoud nachtalp apostola schlauchi daevans
  • 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 virtual_screening shapes docking cheminformatics by thanatos on 2008-07-11 12:45:15 as ** along with 5 people and 1 group ucbcjbm BragilMassoud daevans steff83 middledomain 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 statistics cheminformatics 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 pipelinepilot classification cheminformatics bayes by thanatos on 2008-06-30 10:02:01 as read along with 3 people LamBras jerome kuhn
  • 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 drug-discovery chemoinformatics by dgront on 2008-06-23 17:51:34 as read along with 6 people jerome_ucsf_slb massivemayhem Yanno tjimenez kuhn daevans
  • 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 shapes combinatorial_libraries cheminformatics by thanatos on 2008-06-17 19:36:36 as ***
  • 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 workflows workbench web-services visualisation provenance chemoinformatics bioinformatics by fisherp on 2008-06-17 17:36:57 as *** along with 3 people alanrw moborg girschick
  • Database diversity assessment: New ideas, concepts, and tools
    Journal of Computer-Aided Molecular Design, Vol. 11, No. 5. (1997), pp. 447-452.
    by Ramaswamy Nilakantan, Norman Bauman, Kevin S Haraki
    posted to diversity_selection cheminformatics by sithmein on 2008-06-06 10:24:44 as **
  • 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 web-services soap pubchem chemoinformatics by dullhunk on 2008-05-18 22:08:32 as ** along with 1 person jyuh
  • Symbolic inference of xenobiotic metabolism.
    Pacific Symposium on Biocomputing. Pacific Symposium on Biocomputing (2004), pp. 545-556.
    by DC McShan, M Updadhayaya, I Shah
    posted to symbolic-programming cheminformatics biohacker by JeremyZucker on 2008-05-14 16:18:15 as **
  • Computational biochemistry: Old enzymes, new tricks
    Nature, Vol. 453, No. 7192. (07 May 2008), pp. 164-166.
    by Giovanna Ghirlanda
    posted to chemoinformatics bioinformatics by dullhunk on 2008-05-09 14:28:31 as **
  • Chemistry for everyone
    Nature, Vol. 451, No. 7179. (7 February 2008), pp. 648-651.
    by Peter Murray-Rust
    posted to cheminformatics by peterli on 2008-05-01 14:42:58 as read along with 6 people jyuh massivemayhem operon dullhunk hpiwowar sci91078
  • Molecular Surface Modeling and Meshing
    Engineering with Computers, Vol. 18, No. 3. (20 October 2002), pp. 199-210.
    by P Laug, H Borouchaki
    posted to cheminformatics by sithmein on 2008-04-29 13:54:30 as **
  • 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
  • Reduced surface: an efficient way to compute molecular surfaces.
    Biopolymers, Vol. 38, No. 3. (March 1996), pp. 305-320.
    by MF Sanner, AJ Olson, JC Spehner
    posted to cheminformatics by sithmein on 2008-04-29 13:53:29 as ** along with 2 people BragilMassoud lillekatt
  • 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
  • Fast and robust computation of molecular surfaces
    (1995), pp. 406-407.
    by Michel F Sanner, Arthur J Olson, Jean-Claude Spehner
    posted to cheminformatics by sithmein on 2008-04-29 13:52:01 as **
  • Shape Signatures: speeding up computer aided drug discovery
    Drug Discovery Today, Vol. 11, No. 19-20. (October 2006), pp. 895-904.
    by Peter J Meek, Zhiwei Liu, Lifeng Tian, Ching Y Wang, William J Welsh, Randy J Zauhar
    posted to cheminformatics by sithmein on 2008-04-29 13:51:18 as ** along with 1 person tjimenez
  • 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 **
  • 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 **
  • 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 **
  • 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 diversity_selection cheminformatics by sithmein on 2008-04-29 13:48:39 as ** along with 1 person elvinado
  • 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 diversity_selection cheminformatics by sithmein on 2008-04-29 13:47:52 as ** along with 2 people usr peprovy
  • 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 diversity_selection cheminformatics by sithmein on 2008-04-29 13:47:19 as ** along with 1 person daevans
  • Stochastic Algorithms for Maximizing Molecular Diversity
    J. Chem. Inf. Comput. Sci., Vol. 37, No. 5. (22 September 1997), pp. 841-851.
    by DK Agrafiotis
    posted to cheminformatics by sithmein on 2008-04-29 13:46:09 as **
  • Virtual Screening of Molecular Databases Using a Support Vector Machine
    J. Chem. Inf. Model., Vol. 45, No. 3. (23 May 2005), pp. 549-561.
    by RN Jorissen, MK Gilson
    posted to vhts svm cheminformatics by sithmein on 2008-04-29 13:44:56 as **
  • Use of Structure-Activity Data To Compare Structure-Based Clustering Methods and Descriptors for Use in Compound Selection
    J. Chem. Inf. Model., Vol. 36, No. 3. (23 May 1996), pp. 572-584.
    by RD Brown, YC Martin
    posted to clustering cheminformatics by sithmein on 2008-04-29 13:44:42 as ** along with 1 person peprovy
  • 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
  • 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 clustering cheminformatics by sithmein on 2008-04-29 13:44:16 as ** along with 3 people jerome mdimmic dgruiz
  • Support Vector Machines in HTS Data Mining: Type I MetAPs Inhibition Study
    J Biomol Screen, Vol. 11, No. 2. (1 March 2006), pp. 138-144.
    by Jianwen Fang, Yinghua Dong, Gerald H Lushington, Qi-Zhuang Ye, Gunda I Georg
    posted to svm cheminformatics by sithmein on 2008-04-29 13:44:02 as **
  • Substructure Mining Using Elaborate Chemical Representation
    J. Chem. Inf. Model., Vol. 46, No. 2. (27 March 2006), pp. 597-605.
    by J Kazius, S Nijssen, J Kok, T Back, AP Ijzerman
    posted to mining graph cheminformatics by sithmein on 2008-04-29 13:43:43 as **
  • SMIREP: Predicting Chemical Activity from SMILES
    J. Chem. Inf. Model., Vol. 46, No. 6. (27 November 2006), pp. 2432-2444.
    by A Karwath, L Deraedt
    posted to cheminformatics by sithmein on 2008-04-29 13:43:25 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 similarity cheminformatics by sithmein on 2008-04-29 13:41:23 as **
  • 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 graph cheminformatics by sithmein on 2008-04-29 13:41:09 as **
  • Results of a New Classification Algorithm Combining K Nearest Neighbors and Recursive Partitioning
    J. Chem. Inf. Comput. Sci., Vol. 41, No. 1. (22 January 2001), pp. 168-175.
    by DW Miller
    posted to cheminformatics by sithmein on 2008-04-29 13:40:56 as **
  • 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 clustering cheminformatics by sithmein on 2008-04-29 13:39:02 as ** along with 1 person el_t
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