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タグ: drug_design [111 articles]

Recent papers classified by the tag drug_design.
  • T-Epitope Designer: A HLA-peptide binding prediction server.
    Bioinformation, Vol. 1, No. 1. (2005), pp. 21-24.
    by P Kangueane, MK Sakharkar
    posted to drug_design protein-protein by ramensky on 2007-07-13 10:50:36 as **
  • THE DRUGGABLE GENOME
    Nat Rev Drug Discov, Vol. 1, No. 9. (2002), pp. 727-730.
    by Andrew L Hopkins, Colin R Groom
    posted to drug_design by ramensky on 2008-03-24 01:13:07 as ** along with 6 people and 2 groups ucbcjbm Yanno andreasauerwein marcius Nambi happy_manatee BioinfoCIPF SGU-CIPF
  • Structural and functional definition of the specificity of a novel caspase-3 inhibitor, Ac-DNLD-CHO
    BMC Pharmacology, Vol. 7 (27 June 2007), 8.
    by Atsushi Yoshimori, Junichi Sakai, Satoshi Sunaga, Takanobu Kobayashi, Satoshi Takahashi, Naoyuki Okita, Ryoko Takasawa, Sei-Ichi Tanuma
    posted to drug_design protein-protein by ramensky on 2007-10-09 20:44:18 as **
  • Pharmacogenomics - it's not just pharmacogenetics
    Current Opinion in Biotechnology, Vol. 9, No. 6. (December 1998), pp. 595-601.
    by David S Bailey, Alexander Bondar, Mike L Furness
    posted to drug_design by ramensky on 2007-06-14 17:54:38 as **
  • A novel approach to local similarity of protein binding sites substantially improves computational drug design results.
    Proteins (10 July 2007)
    by Vasily Ramensky, Alexandr Sobol, Natalia Zaitseva, Anatoly Rubinov, Victor Zosimov
    posted to drug_design by ramensky on 2007-08-31 00:33:41 as ** along with 2 people operon bicko
  • New method for fast and accurate binding-site identification and analysis.
    Chemical biology & drug design, Vol. 69, No. 2. (February 2007), pp. 146-148.
    by T Halgren
    posted to drug_design by ramensky on 2008-09-12 17:41:29 as **
  • Optimizing the use of open-source software applications in drug discovery
    Drug Discovery Today, Vol. 11, No. 3-4. (February 2006), pp. 127-132.
    by Werner J Geldenhuys, Kevin E Gaasch, Mark Watson, David D Allen, Cornelis J Van der Schyf
    posted to drug_design by ramensky on 2008-03-23 17:44:14 as ** along with 3 people operon nicklynch junehlee
  • notes The consequences of translational and rotational entropy lost by small molecules on binding to proteins.
    J Comput Aided Mol Des, Vol. 16, No. 10. (October 2002), pp. 741-753.
    by CW Murray, ML Verdonk
    posted to drug_design by ramensky on 2007-08-07 15:15:58 as **
  • A combined approach to drug metabolism and toxicity assessment.
    Drug Metab Dispos, Vol. 34, No. 3. (March 2006), pp. 495-503.
    by S Ekins, S Andreyev, A Ryabov, E Kirillov, EA Rakhmatulin, S Sorokina, A Bugrim, T Nikolskaya
    posted to drug_design personalized_medicine by ramensky on 2007-10-23 19:48:36 as **
  • ADMET--turning chemicals into drugs.
    Nat Biotechnol, Vol. 19, No. 8. (August 2001), pp. 722-726.
    by J Hodgson
    posted to drug_design by ramensky on 2008-03-24 01:25:09 as **
  • Structure-function relationships of the variable domains of monoclonal antibodies approved for cancer treatment.
    Crit Rev Oncol Hematol (10 July 2007)
    by Charlotte Magdelaine-Beuzelin, Quentin Kaas, Vanessa Wehbi, Marc Ohresser, Roy Jefferis, Marie-Paule P Lefranc, Hervé Watier
    posted to drug_design protein-protein by ramensky on 2007-09-17 15:30:22 as **
  • Challenges of drug discovery for personalized medicine.
    Curr Opin Mol Ther, Vol. 8, No. 6. (December 2006), pp. 487-492.
    by KK Jain
    posted to drug_design personalized_medicine by ramensky on 2007-08-16 18:05:08 as **
  • Method for comparing the structures of protein ligand-binding sites and application for predicting protein-drug interactions
    Proteins: Structure, Function, and Bioinformatics, Vol. 9999, No. 9999. (2008), NA.
    by Ryoichi Minai, Yo Matsuo, Hiroyuki Onuki, Hiroshi Hirota
    posted to selective_binding drug_design by ramensky on 2008-09-03 17:49:55 as ** along with 6 people tjimenez chad_davis massivemayhem jteyra mingzhi higueruelo
  • Emerging classes of protein-protein interaction inhibitors and new tools for their development.
    Curr Opin Chem Biol, Vol. 8, No. 4. (August 2004), pp. 442-449.
    by L Pagliaro, J Felding, K Audouze, SJ Nielsen, RB Terry, C Krog-Jensen, S Butcher
    posted to drug_design protein-protein by ramensky on 2008-02-16 01:22:27 as ** along with 1 person higueruelo
  • The war against influenza: discovery and development of sialidase inhibitors
    Nature Reviews Drug Discovery, Vol. 6, No. 12., pp. 967-974.
    by Mark von Itzstein
    posted to drug_design by ramensky on 2008-03-05 16:55:24 as **
  • Can we rationally design promiscuous drugs?
    Curr Opin Struct Biol (24 January 2006)
    by Andrew L L Hopkins, Jonathan S S Mason, John P P Overington
    posted to drug_design by ramensky on 2008-05-15 00:34:20 as ** along with 6 people and 1 group BragilMassoud apaydin kuhn bicko yongzhao aheilbut TSRI_MGL
  • Drug discovery: a historical perspective.
    Science, Vol. 287, No. 5460. (17 March 2000), pp. 1960-1964.
    by J Drews
    posted to drug_design by ramensky on 2008-03-24 01:22:07 as ** along with 11 people and 5 groups Yanno BragilMassoud nachtalp kuhn Borelli sangeetha joergkurtwegner jdiggans LamBras srp33 yaredo Bioinformatics Molecular-Modelling Drug-Design Cheminformatics insilicodrug
  • Aspartyl-tRNA Synthetase Is the Target of Peptide Nucleotide Antibiotic Microcin C
    J. Biol. Chem., Vol. 281, No. 26. (30 June 2006), pp. 18033-18042.
    by Anastasia Metlitskaya, Teymur Kazakov, Aigar Kommer, Olga Pavlova, Mette Praetorius-Ibba, Michael Ibba, Igor Krasheninnikov, Vyacheslav Kolb, Inessa Khmel, Konstantin Severinov
    posted to drug_design by ramensky on 2007-12-05 15:51:19 as **
  • A novel MHCp binding prediction model
    Human Immunology, Vol. 64, No. 12. (December 2003), pp. 1123-1143.
    by Bing Zhao, Venkatarajan S Mathura, Ganapathy Rajaseger, Shabbir Moochhala, Meena K Sakharkar, Pandjassarame Kangueane
    posted to drug_design protein-protein by ramensky on 2007-07-13 10:58:51 as **
  • notes Therapeutic targets: progress of their exploration and investigation of their characteristics.
    Pharmacol Rev, Vol. 58, No. 2. (June 2006), pp. 259-279.
    by CJ Zheng, LY Han, CW Yap, ZL Ji, ZW Cao, YZ Chen
    posted to drug_design by ramensky on 2008-03-24 01:30:34 as **
  • A new test set for validating predictions of protein-ligand interaction.
    Proteins, Vol. 49, No. 4. (1 December 2002), pp. 457-471.
    by JW Nissink, C Murray, M Hartshorn, ML Verdonk, JC Cole, R Taylor
    posted to drug_design validation by ramensky on 2008-03-26 14:31:04 as ** along with 3 people and 1 group BragilMassoud yongzhao blackbart TSRI_MGL
  • Case histories, magic bullets and the state of drug discovery
    Nature Reviews Drug Discovery, Vol. 5, No. 8. (13 April 2006), pp. 635-640.
    by Jürgen Drews
    posted to drug_design by ramensky on 2008-03-24 13:33:22 as **
  • notes Metabolites: a helping hand for pathway evolution?
    Trends Biochem Sci, Vol. 28, No. 6. (June 2003), pp. 336-341.
    by S Schmidt, S Sunyaev, P Bork, T Dandekar
    posted to drug_design misc by ramensky on 2007-08-06 14:04:53 as ** along with 2 people kuhn bluto
  • Novel technologies for virtual screening.
    Drug Discov Today, Vol. 9, No. 1. (1 January 2004), pp. 27-34.
    by T Lengauer, C Lemmen, M Rarey, M Zimmermann
    posted to drug_design by ramensky on 2008-03-31 17:47:44 as ** along with 2 people and 2 groups tjimenez sangeetha Bioinformatics insilicodrug
  • Side-chain flexibility in protein-ligand binding: the minimal rotation hypothesis.
    Protein Sci, Vol. 14, No. 4. (April 2005), pp. 1104-1114.
    by MI Zavodszky, LA Kuhn
    posted to drug_design by ramensky on 2008-09-03 17:46:24 as ** along with 8 people and 2 groups BragilMassoud dgruiz yongzhao nknii blackbart kazemi rsantana LamBras TCR_Signaling TSRI_MGL
  • LigASite--a database of biologically relevant binding sites in proteins with known apo-structures.
    Nucleic acids research, Vol. 36, No. Database issue. (January 2008)
    by BH Dessailly, MF Lensink, CA Orengo, SJ Wodak
    posted to 3d drug_design by ramensky on 2008-08-13 16:10:58 as **
  • Antibiotic interactions that select against resistance
    Nature, Vol. 446, No. 7136. (5 April 2007), pp. 668-671.
    by Remy Chait, Allison Craney, Roy Kishony
    posted to adaptation drug_design evolution by ramensky on 2007-04-16 18:07:14 as ** along with 5 people madhadron lshaw joepickrell aheilbut jjray
  • notes 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 drug_design by ramensky on 2008-03-27 13:24:01 as ** along with 6 people and 1 group BragilMassoud caporaso schlauchi daevans sim82 nickolay biomedical-nlp
  • 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 drug_design by ramensky on 2008-09-04 15:38:13 as ** along with 4 people and 3 groups BragilMassoud yongzhao marcius schlauchi TSRI_MGL BioinfoCIPF SGU-CIPF
  • A systematic method for identifying small-molecule modulators of protein-protein interactions
    Proceedings of the National Academy of Sciences, Vol. 101, No. 44. (2 November 2004), pp. 15591-15596.
    by Alexander R Horswill, Sergey N Savinov, Stephen J Benkovic
    posted to drug_design protein-protein by ramensky on 2008-03-18 12:09:42 as ** along with 1 person higueruelo
  • Pharmacogenetics/genomics and personalized medicine.
    Hum Mol Genet, Vol. 14 Spec No. 2 (15 October 2005)
    by W Sadée, Z Dai
    posted to drug_design by ramensky on 2007-06-14 17:44:13 as read
  • The Many Roles of Computation in Drug Discovery
    Science, Vol. 303, No. 5665. (19 March 2004), pp. 1813-1818.
    by William L Jorgensen
    posted to drug_design by ramensky on 2008-03-31 17:59:31 as ** along with 8 people dgruiz kuhn balicea blackbart euan junehlee onufriev ashaytan
  • Computer prediction of drug resistance mutations in proteins
    Drug Discovery Today, Vol. 10, No. 7. (1 April 2005), pp. 521-529.
    by Zhi W Cao, Lian Y Han, Chan J Zheng, Zhi L Ji, Xin Chen, Hong H Lin, Yu Z Chen
    posted to adaptation drug_design mutations by ramensky on 2008-03-17 15:25:46 as ** along with 2 people and 2 groups barry nedwards structural_bioinformatics Bioinformatics
  • On evaluating molecular-docking methods for pose prediction and enrichment factors.
    J Chem Inf Model, Vol. 46, No. 1. (b 2006), pp. 401-415.
    by H Chen, PD Lyne, F Giordanetto, T Lovell, J Li
    posted to drug_design by ramensky on 2008-09-04 15:37:27 as ** along with 1 person BragilMassoud
  • 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 drug_design by ramensky on 2007-08-07 15:12:03 as ** along with 8 people GermanErlenkamp massivemayhem higueruelo BragilMassoud daevans hmk superpyrin thanatos
  • Inhibiting protein-protein interactions using designed molecules.
    Curr Opin Struct Biol, Vol. 15, No. 1. (February 2005), pp. 31-34.
    by L Zhao, J Chmielewski
    posted to drug_design protein-protein by ramensky on 2008-02-16 01:20:36 as ** along with 2 people bicko higueruelo
  • Multiple elements jointly determine inhibitor selectivity of cyclic nucleotide phosphodiesterases 4 and 7.
    The Journal of biological chemistry, Vol. 280, No. 35. (2 September 2005), pp. 30949-30955.
    by H Wang, Y Liu, Y Chen, H Robinson, H Ke
    posted to drug_design selective_binding by ramensky on 2008-07-16 17:22:42 as **
  • How many drug targets are there?
    Nature Reviews Drug Discovery, Vol. 5, No. 12., pp. 993-996.
    by John P Overington, Bissan Al-Lazikani, Andrew L Hopkins
    posted to drug_design by ramensky on 2008-05-15 00:33:35 as ** along with 10 people and 1 group BragilMassoud cannin kuhn bicko mingzhi higueruelo srp33 aheilbut gemmalholliday ajaymalik libr
  • Modeling epidemics of multidrug-resistant M. tuberculosis of heterogeneous fitness.
    Nat Med, Vol. 10, No. 10. (October 2004), pp. 1117-1121.
    by T Cohen, M Murray
    posted to adaptation drug_design by ramensky on 2008-03-12 13:01:20 as **
  • Toxicogenetics: applications and opportunities.
    Toxicological sciences : an official journal of the Society of Toxicology, Vol. 75, No. 1. (September 2003), pp. 1-6.
    by G Orphanides, I Kimber
    posted to drug_design by ramensky on 2008-08-03 14:27:32 as **
  • Small-molecule inhibitors of protein-protein interactions: progressing towards the dream.
    Nat Rev Drug Discov, Vol. 3, No. 4. (April 2004), pp. 301-317.
    by MR Arkin, JA Wells
    posted to drug_design protein-protein by ramensky on 2008-02-16 01:24:10 as ** along with 6 people mdimmic dgruiz lna bicko dailybiomed Dualsystems
  • On the nature of cavities on protein surfaces: Application to the identification of drug-binding sites.
    Proteins (13 February 2006)
    by Murad Nayal, Barry Honig
    posted to drug_design protein structure surface by pansapiens on 2006-04-04 04:46:56 as ** along with 4 people and 1 group BragilMassoud tjimenez Einat nickolay structural_bioinformatics
  • Revisiting free energy calculations: a theoretical connection to MM/PBSA and direct calculation of the association free energy.
    Biophys J, Vol. 86, No. 1 Pt 1. (January 2004), pp. 67-74.
    by JM Swanson, RH Henchman, JA McCammon
    posted to drug_design free_energy by onufriev on 2007-10-29 20:19:02 as read along with 2 people lillekatt mleis
  • 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 open_source drug_design by noby on 2007-01-24 02:16:47 as ** along with 3 people and 3 groups joergkurtwegner junehlee dnugent Molecular-Modelling Drug-Design Cheminformatics
  • Computer-based de novo design of drug-like molecules
    Nature Reviews Drug Discovery, Vol. 4, No. 8. (01 August 2005), pp. 649-663.
    by Gisbert Schneider, Uli Fechner
    posted to computer_based drug_design by lillekatt on 2006-04-21 15:07:00 as ** along with 3 people peprovy girschick junehlee
  • Virtual screening and fast automated docking methods.
    Drug Discov Today, Vol. 7, No. 1. (1 January 2002), pp. 64-70.
    by G Schneider, HJ Böhm
    posted to computer_based docking drug_design virtuell_screening by lillekatt on 2006-04-21 15:21:03 as ** along with 1 person massivemayhem
  • Fragment-based screening using X-ray crystallography and NMR spectroscopy.
    Curr Opin Chem Biol, Vol. 11, No. 5. (October 2007), pp. 485-493.
    by H Jhoti, A Cleasby, M Verdonk, G Williams
    posted to astex drug_design fragment_based_screening by jwm on 2007-11-26 13:36:49 as ** along with 1 person massivemayhem
  • 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
  • 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
  • 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
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