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daevans library [299 articles]

最近 daevans さんのライブラリ .
  • Combining Pharmacophore Fingerprints and PLS-Discriminant Analysis for Virtual Screening and SAR Elucidation
    J. Chem. Inf. Model. (19 February 2008)
    by S Askjaer, M Langgard
    posted to pharmacophore virtual_screening by daevans on 2008-02-24 12:43:27 as **
  • Target Specific Compound Identification Using a Support Vector Machine
    Combinatorial Chemistry & High Throughput Screening, Vol. 10, No. 3. (March 2007), pp. 189-196.
    by Plewczynski, Dariusz, Von Grotthuss, Marcin, H Spieser, A Stephane, Rychewski, Leszek, Wyrwicz, S Lucjan, Ginalski, Krzysztof, Koch, Uwe
    posted to classifiers machine_learning svm by daevans on 2008-02-14 20:41:45 as **
  • Ligand-Protein Docking with Water Molecules
    J. Chem. Inf. Model. (23 January 2008)
    by BC Roberts, RL Mancera
    posted to docking water by daevans on 2008-02-14 20:34:04 as ** along with 2 people BragilMassoud middledomain
  • APT a next generation QM-based reactive force field model
    Molecular Physics, Vol. 105, No. 2. (2007), pp. 301-324.
    by AK Rappé, LM Bormann-Rochotte, DC Wiser, JR Hart, MA Pietsch, CJ Casewit, WM Skiff
    posted to qm by daevans on 2008-02-14 20:30:29 as ** along with 1 person middledomain
  • Performance of B3LYP Density Functional Methods for a Large Set of Organic Molecules
    J. Chem. Theory Comput. (24 January 2008)
    by J Tirado-Rives, WL Jorgensen
    posted to qm by daevans on 2008-02-14 20:28:28 as ** along with 2 people middledomain szormil
  • Determination of Conformational Preferences of Dipeptides Using Vibrational Spectroscopy
    J. Phys. Chem. B (9 February 2008)
    by J Grdadolnik, S Golicgrdadolnik, F Avbelj
    posted to conformational-analysis nmr nmr_study by daevans on 2008-02-11 23:09:02 as ** along with 1 person middledomain
  • Naïve Bayes Classification Using 2D Pharmacophore Feature Triplet Vectors
    J. Chem. Inf. Model., Vol. 48, No. 1. (28 January 2008), pp. 166-178.
    by P Watson
    posted to pharmacophore by daevans on 2008-02-11 22:20:43 as **
  • Picosecond Melting of Ice by an Infrared Laser Pulse: A Simulation Study
    Angewandte Chemie International Edition, Vol. 47, No. 8. (2008), pp. 1417-1420.
    by Carl Caleman, David van der Spoel
    posted to simulation by daevans on 2008-02-11 22:01:22 as **
  • X-Ray Structure and Designed Evolution of an Artificial Transfer Hydrogenase
    Angewandte Chemie International Edition, Vol. 47, No. 8. (2008), pp. 1400-1404.
    by Marc Creus, Anca Pordea, Thibaud Rossel, Alessia Sardo, Christophe Letondor, Anita Ivanova, Isolde Letrong, Ronald e, Thomas r
    posted to sbdd by daevans on 2008-02-11 22:00:36 as **
  • The use of ligand-based de novo design for scaffold hopping and sidechain optimization: Two case studies
    Bioorganic & Medicinal Chemistry, Vol. 16, No. 1. (1 January 2008), pp. 422-427.
    by Miklos Feher, Yinghong Gao, Christian J Baber, William A Shirley, John Saunders
    posted to denovo pharmacophore by daevans on 2008-02-11 21:45:22 as **
  • 2D QSAR and similarity studies on cruzain inhibitors aimed at improving selectivity over cathepsin L
    Bioorganic & Medicinal Chemistry, Vol. 16, No. 2. (15 January 2008), pp. 838-853.
    by Renato F Freitas, Tudor I Oprea, Carlos A Montanari
    posted to qsar rocs by daevans on 2008-02-11 21:39:57 as **
  • Novel GSK-3[beta] inhibitors from sequential virtual screening
    Bioorganic & Medicinal Chemistry, Vol. 16, No. 2. (15 January 2008), pp. 636-643.
    by Hye-Jung Kim, Hyunah Choo, Yong S Cho, Kyoung T No, Ae N Pae
    posted to catalyst pharmacophore virtual_screening by daevans on 2008-02-11 21:37:00 as **
  • Binding effect and design of a competitive inhibitory peptide for HMG-CoA reductase through modeling of an active peptide backbone
    Bioorganic & Medicinal Chemistry, Vol. 16, No. 3. (1 February 2008), pp. 1309-1318.
    by Valeriy V Pak, Minseon Koo, Min J Kim, Lyubov Yun, Dae Y Kwon
    posted to conformational-analysis by daevans on 2008-02-11 21:33:23 as **
  • Discovery of new MurF inhibitors via pharmacophore modeling and QSAR analysis followed by in-silico screening
    Bioorganic & Medicinal Chemistry, Vol. 16, No. 3. (1 February 2008), pp. 1218-1235.
    by Mutasem O Taha, Naji Atallah, Amal G Al-Bakri, Catherine Paradis-Bleau, Hiba Zalloum, Khaled S Younis, Roger C Levesque
    posted to 3dqsar pharmacophore by daevans on 2008-02-11 21:30:31 as **
  • Structure-based optimization of cephalothin-analogue boronic acids as [beta]-lactamase inhibitors
    Bioorganic & Medicinal Chemistry, Vol. 16, No. 3. (1 February 2008), pp. 1195-1205.
    by Stefania Morandi, Federica Morandi, Emilia Caselli, Brian K Shoichet, Fabio Prati
    posted to no-tag by daevans on 2008-02-11 21:28:34 as **
  • Imine derivatives as new potent and selective CB2 cannabinoid receptor agonists with an analgesic action
    Bioorganic & Medicinal Chemistry, Vol. 16, No. 3. (1 February 2008), pp. 1111-1124.
    by Hiroshi Ohta, Tomoko Ishizaka, Makoto Tatsuzuki, Mitsukane Yoshinaga, Izumi Iida, Tomomi Yamaguchi, Yasumitsu Tomishima, Nobuko Futaki, Yoshihisa Toda, Shuji Saito
    posted to gpcr by daevans on 2008-02-11 21:27:14 as **
  • Methods for mining HTS data
    Drug Discovery Today, Vol. 11, No. 15-16. (August 2006), pp. 694-699.
    by Gavin Harper, Stephen D Pickett
    posted to review by daevans on 2008-02-06 21:40:46 as ** along with 2 people sithmein jerome_ucsf_slb
  • Integrating molecular design resources within modern drug discovery research: the Roche experience.
    Drug Discov Today, Vol. 11, No. 7-8. (April 2006), pp. 326-333.
    by M Stahl, W Guba, M Kansy
    posted to review by daevans on 2008-02-06 21:39:15 as ** along with 1 person BragilMassoud
  • Streamlining lead discovery by aligning in silico and high-throughput screening
    Current Opinion in Chemical Biology, Vol. 10, No. 4. (August 2006), pp. 343-351.
    by John W Davies, Meir Glick, Jeremy L Jenkins
    posted to review by daevans on 2008-02-06 21:37:08 as **
  • Computational chemistry-driven decision making in lead generation
    Drug Discovery Today, Vol. 11, No. 1-2. (January 2006), pp. 43-50.
    by Volker Schnecke, Jonas Bostrom
    posted to review by daevans on 2008-02-06 21:35:42 as **
  • GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation
    J. Chem. Theory Comput. (2 February 2008)
    by B Hess, C Kutzner, D Vanderspoel, E Lindahl
    posted to simulation by daevans on 2008-02-03 19:38:13 as ** along with 6 people and 1 group loison mmuecke sobolevnrm r2s2 middledomain OndrejMarsalek baker-group
  • New insights about HERG blockade obtained from protein modeling, potential energy mapping, and docking studies
    Bioorganic & Medicinal Chemistry, Vol. 14, No. 9. (1 May 2006), pp. 3160-3173.
    by Ramy Farid, Tyler Day, Richard A Friesner, Robert A Pearlstein
    posted to herg homology modelling by daevans on 2008-01-21 13:56:37 as ** along with 1 person LamBras
  • The Trouble with QSAR (or How I Learned To Stop Worrying and Embrace Fallacy)
    J. Chem. Inf. Model. (28 December 2007)
    by SR Johnson
    posted to qsar by daevans on 2008-01-21 13:22:25 as ** along with 2 people and 1 group skydream jerome Cheminformatics
  • 4,5-Diarylisoxazole Hsp90 Chaperone Inhibitors: Potential Therapeutic Agents for the Treatment of Cancer
    J. Med. Chem., Vol. 51, No. 2. (24 January 2008), pp. 196-218.
    by Paul A Brough, Wynne Aherne, Xavier Barril, Jenifer Borgognoni, Kathy Boxall, Julie E Cansfield, Kwai-Ming J Cheung, Ian Collins, Nicholas G Davies, Martin J Drysdale, Brian Dymock, Suzanne A Eccles, Harry Finch, Alexandra Fink, Angela Hayes, Robert Howes, Roderick E Hubbard, Karen James, Allan M Jordan, Andrea Lockie, Vanessa Martins, Andrew Massey, Thomas P Matthews, Edward Mcdonald, Christopher J Northfield, Laurence H Pearl, Chrisostomos Prodromou, Stuart Ray, Florence I Raynaud, Stephen D Roughley, Swee Y Sharp, Allan Surgenor, Lee D Walmsley, Paul Webb, Mike Wood, Paul Workman, Lisa Wright
    posted to sbdd by daevans on 2008-01-20 16:20:46 as **
  • SuperTarget and Matador: resources for exploring drug-target relationships.
    Nucleic Acids Res (16 October 2007)
    by Stefan Günther, Michael Kuhn, Mathias Dunkel, Monica Campillos, Christian Senger, Evangelia Petsalaki, Jessica Ahmed, Eduardo Garcia G Urdiales, Andreas Gewiess, Lars Juhl J Jensen, Reinhard Schneider, Roman Skoblo, Robert B B Russell, Philip E E Bourne, Peer Bork, Robert Preissner
    posted to machine_learning by daevans on 2008-01-20 14:53:20 as ** along with 6 people jyuh mdimmic chad_davis massivemayhem Evangelia larsjuhljensen
  • Rationalizing the Activities of Diverse Cholecystokinin 2 Receptor Antagonists Using Molecular Field Points
    J. Med. Chem. (18 January 2008)
    by Caroline M Low, JG Vinter
    posted to 3dqsar cresset by daevans on 2008-01-18 15:46:28 as **
  • Why Are Some Properties More Difficult To Predict than Others? A Study of QSPR Models of Solubility, Melting Point, and Log P
    J. Chem. Inf. Model. (11 January 2008)
    by LD Hughes, DS Palmer, F Nigsch, JBO Mitchell
    posted to logp machine_learning qsar by daevans on 2008-01-14 17:52:04 as ** along with 3 people mdimmic ucbcjbm ghula11
  • Small Molecule Conformational Preferences Derived from Crystal Structure Data. A Medicinal Chemistry Focused Analysis
    J. Chem. Inf. Model. (10 January 2008)
    by KA Brameld, B Kuhn, DC Reuter, M Stahl
    posted to conformational-analysis by daevans on 2008-01-14 17:50:47 as **
  • Protein flexibility in ligand docking and virtual screening to protein kinases.
    J Mol Biol, Vol. 337, No. 1. (12 March 2004), pp. 209-225.
    by CN Cavasotto, RA Abagyan
    posted to icm induced_fit by daevans on 2008-01-13 16:28:31 as ** along with 7 people and 3 groups BragilMassoud dgruiz yongzhao sangeetha anwazo kazemi LamBras Bioinformatics TSRI_MGL insilicodrug
  • Ordinal Classification Using Comparative Molecular Field Analysis
    J. Chem. Inf. Model. (28 December 2007)
    by T Ohgaru, R Shimizu, K Okamoto, M Kawase, Y Shirakuni, R Nishikiori, T Takagi
    posted to 3dqsar comfa qsar by daevans on 2008-01-03 13:25:34 as **
  • Toward More Reliable 13C and 1H Chemical Shift Prediction: A Systematic Comparison of Neural-Network and Least-Squares Regression Based Approaches
    J. Chem. Inf. Model. (5 December 2007)
    by YD Smurnyy, KA Blinov, TS Churanova, ME Elyashberg, AJ Williams
    posted to nmr by daevans on 2008-01-03 13:23:49 as **
  • Graph Theoretical Similarity Approach To Compare Molecular Electrostatic Potentials
    J. Chem. Inf. Model. (1 January 2008)
    by RM Marin, NF Aguirre, EE Daza
    posted to clustering mep similarity by daevans on 2008-01-03 13:21:43 as ** along with 2 people and 1 group dimka sobolevnrm baker-group
  • Similarity Based Docking.
    J Chem Inf Model (29 November 2007)
    by J Marialke, S Tietze, Joannis Apostolakis
    posted to docking overlay by daevans on 2007-12-05 08:54:00 as ** along with 2 people sim82 apostola
  • Application of Fragment-Based Lead Generation to the Discovery of Novel, Cyclic Amidine β-Secretase Inhibitors with Nanomolar Potency, Cellular Activity, and High Ligand Efficiency
    J. Med. Chem., Vol. 50, No. 24. (29 November 2007), pp. 5912-5925.
    by PD Edwards, JS Albert, M Sylvester, D Aharony, D Andisik, O Callaghan, JB Campbell, RA Carr, G Chessari, M Congreve, M Frederickson, RHA Folmer, S Geschwindner, G Koether, K Kolmodin, J Krumrine, RC Mauger, CW Murray, LL Olsson, S Patel, N Spear, G Tian
    posted to fragment sbdd by daevans on 2007-12-04 09:09:53 as **
  • Gini Coefficient: A New Way To Express Selectivity of Kinase Inhibitors against a Family of Kinases
    J. Med. Chem., Vol. 50, No. 23. (15 November 2007), pp. 5773-5779.
    by PP Graczyk
    posted to scoring selectivity_coefficient by daevans on 2007-12-04 09:05:21 as ** along with 1 person Yanno
  • Tagged Fragment Method for Evolutionary Structure-Based De Novo Lead Generation and Optimization
    J. Med. Chem., Vol. 50, No. 22. (1 November 2007), pp. 5392-5402.
    by Q Liu, B Masek, K Smith, J Smith
    posted to denovo docking by daevans on 2007-12-04 08:53:27 as **
  • Target Specific Virtual Screening: Optimization of an Estrogen Receptor Screening Platform
    J. Med. Chem., Vol. 50, No. 22. (1 November 2007), pp. 5301-5310.
    by AJS Knox, MJ Meegan, V Sobolev, D Frost, DM Zisterer, DC Williams, DG Lloyd
    posted to docking virtual_screening by daevans on 2007-12-04 08:52:12 as **
  • Principal Component Analysis Differentiates the Receptor Binding Profiles of Three Antipsychotic Drug Candidates from Current Antipsychotic Drugs
    J. Med. Chem., Vol. 50, No. 21. (18 October 2007), pp. 5103-5108.
    by JHM Lange, JH Reinders, JTBM Tolboom, JC Glennon, HKAC Coolen, CG Kruse
    posted to clustering by daevans on 2007-12-04 08:50:50 as **
  • Novel Procedure for Modeling Ligand/Receptor Induced Fit Effects.
    J Med Chem, Vol. 49, No. 2. (26 January 2006), pp. 534-553.
    by Woody Sherman, Tyler Day, Matthew P Jacobson, Richard A Friesner, Ramy Farid
    posted to docking induced_fit by daevans on 2007-11-29 13:16:33 as ** along with 3 people and 1 group BragilMassoud yongzhao kazemi TSRI_MGL
  • A Flexible Approach to Induced Fit Docking
    J. Med. Chem. (22 November 2007)
    by Sander B Nabuurs, Markus Wagener, Jacob de Vlieg
    posted to docking induced_fit by daevans on 2007-11-29 13:14:00 as **
  • Computation of Octanol-Water Partition Coefficients by Guiding an Additive Model with Knowledge
    J. Chem. Inf. Model. (7 November 2007)
    by T Cheng, Y Zhao, X Li, F Lin, Y Xu, X Zhang, Y Li, R Wang, L Lai
    posted to logp pairwise by daevans on 2007-11-23 12:49:52 as **
  • MTD-ADJ: A multiconformational minimal topologic difference for determining bioactive conformers using adjusted biological activities
    Journal of Computer-Aided Molecular Design, Vol. 12, No. 2. (1 March 1998), pp. 133-146.
    by Traian Sulea, Ludovic Kurunczi, Tudor I Oprea, Zeno Simon
    posted to 3dqsar conformational-analysis pharmacophore by daevans on 2007-11-22 08:54:44 as **
  • An automated PLS search for biologically relevant QSAR descriptors
    Journal of Computer-Aided Molecular Design, Vol. 18, No. 7. (July 2004), 437.
    by Marius Olah, Cristian Bologa, Tudor Oprea
    posted to descriptors qsar wombat by daevans on 2007-11-22 08:52:38 as **
  • Structure and Function of Glutamate Receptor Ion
    Annual Review of Physiology, Vol. 66 (2004), pp. 161-181.
    by Ml Mayer, N Armstrong
    posted to no-tag by daevans on 2007-11-21 16:38:13 as **
  • Analysis of a High-Throughput Screening Data Set Using Potency-Scaled Molecular Similarity Algorithms.
    J Chem Inf Model (15 February 2007)
    by Ingo Vogt, Jürgen Bajorath
    posted to clustering descriptors qsar virtual_screening by daevans on 2007-11-20 16:31:26 as ** along with 1 person jarasch
  • A hierarchical unsupervised growing neural network for clustering gene expression patterns
    Bioinformatics, Vol. 17, No. 2. (1 February 2001), pp. 126-136.
    by Javier Herrero, Alfonso Valencia, Joaquin Dopazo
    posted to clustering by daevans on 2007-11-13 13:24:42 as **
  • Quantitative high-throughput screening: a titration-based approach that efficiently identifies biological activities in large chemical libraries.
    Proc Natl Acad Sci U S A, Vol. 103, No. 31. (1 August 2006), pp. 11473-11478.
    by J Inglese, DS Auld, A Jadhav, RL Johnson, A Simeonov, A Yasgar, W Zheng, CP Austin
    posted to hts pubchem qhts qsar by daevans on 2007-11-05 13:04:51 as ** along with 2 people jyuh jxl
  • A 3D QSAR Study on a Set of Dopamine D<sub>4</sub> Receptor Antagonists
    J. Chem. Inf. Comput. Sci., Vol. 43, No. 3. (27 May 2003), pp. 1020-1027.
    by J Bostrom, M Bohm, K Gundertofte, G Klebe
    posted to 3dqsar comfa comsia pharmacophore by daevans on 2007-11-05 09:51:12 as **
  • 3D-QSAR of angiotensin-converting enzyme and thermolysin inhibitors: a comparison of CoMFA models based on deduced and experimentally determined active site geometries
    Journal of the American Chemical Society, Vol. 115, No. 13. (1993), pp. 5372-5384.
    by SA Depriest, D Mayer, CB Naylor, GR Marshall
    posted to 3dqsar comfa overlay by daevans on 2007-11-05 09:43:12 as **
  • PharmID: Pharmacophore Identification Using Gibbs Sampling
    J. Chem. Inf. Model., Vol. 46, No. 3. (22 May 2006), pp. 1352-1359.
    by J Feng, A Sanil, SS Young
    posted to binding_modes pharmacophore pharmid by daevans on 2007-11-05 09:22:12 as **
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