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ucbcjbm library [205 articles]

最近 ucbcjbm さんのライブラリ .
  • Electronic structures of the boron cage molecules B4H4, B4Cl4 and B4F4
    Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 75, No. 3. (1 May 1989), pp. 163-172.
    by David J Swanton, Reinhart Ahlrichs
    posted to no-tag by ucbcjbm on 2008-10-09 17:26:42 as **
  • From structure to function: approaches and limitations.
    Nat Struct Biol, Vol. 7 Suppl (November 2000), pp. 991-994.
    by JM Thornton, AE Todd, D Milburn, N Borkakoti, CA Orengo
    posted to no-tag by ucbcjbm on 2008-10-08 13:00:53 as *** along with 2 people tjimenez siebertm
  • Evolution of protein function, from a structural perspective.
    Curr Opin Chem Biol, Vol. 3, No. 5. (October 1999), pp. 548-556.
    by AE Todd, CA Orengo, JM Thornton
    posted to no-tag by ucbcjbm on 2008-10-08 12:55:19 as read along with 1 person siebertm
  • MACiE (Mechanism, Annotation and Classification in Enzymes): novel tools for searching catalytic mechanisms
    Nucleic Acids Research, Vol. 35, No. Database Issue. (2007), pp. D515-D520.
    by Gemma L Holliday, Daniel E Almonacid, Gail J Bartlett, Noel M O'Boyle, James W Torrance, Peter Murray-Rust, John BO Mitchell, Janet M Thornton
    posted to no-tag by ucbcjbm on 2008-10-06 13:45:55 as read
  • High precision multi-genome scale reannotation of enzyme function by EFICAz
    BMC Genomics, Vol. 7 (13 December 2006), 315.
    by Adrian K Arakaki, Weidong Tian, Jeffrey Skolnick
    posted to no-tag by ucbcjbm on 2008-10-06 13:37:37 as read along with 5 people shung kiko2007 Pdarsen annotator_2006 ramensky
  • Accurate Solubility Prediction with Error Bars for Electrolytes: A Machine Learning Approach
    J. Chem. Inf. Model., Vol. 47, No. 2. (26 March 2007), pp. 407-424.
    by A Schwaighofer, T Schroeter, S Mika, J Laub, A Terlaak, D Sulzle, U Ganzer, N Heinrich, KR Muller
    posted to no-tag by ucbcjbm on 2008-10-06 13:36:28 as read
  • Estimation of pKa for Druglike Compounds Using Semiempirical and Information-Based Descriptors
    J. Chem. Inf. Model., Vol. 47, No. 2. (26 March 2007), pp. 450-459.
    by S Jelfs, P Ertl, P Selzer
    posted to no-tag by ucbcjbm on 2008-10-06 13:35:21 as **
  • Random Forest Prediction of Mutagenicity from Empirical Physicochemical Descriptors
    J. Chem. Inf. Model., Vol. 47, No. 1. (22 January 2007), pp. 1-8.
    by QY Zhang, J Aires-De-Sousa
    posted to no-tag by ucbcjbm on 2008-10-06 13:34:31 as read
  • Bias in random forest variable importance measures: Illustrations, sources and a solution
    BMC Bioinformatics, Vol. 8 (25 January 2007), 25.
    by Carolin Strobl, Anne-Laure Boulesteix, Achim Zeileis, Torsten Hothorn
    posted to no-tag by ucbcjbm on 2008-10-06 13:21:31 as read along with 4 people jyuh neteler jfr rabio
  • 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 no-tag by ucbcjbm on 2008-10-06 13:20:23 as read along with 7 people Yanno tjimenez kuhn daevans massivemayhem dgront jerome_ucsf_slb
  • A century of dissolution research: From Noyes and Whitney to the Biopharmaceutics Classification System.
    Int J Pharm (15 July 2006)
    by Aristides Dokoumetzidis, Panos Macheras
    posted to no-tag by ucbcjbm on 2008-10-06 13:19:22 as read
  • Antimicrobial, resistance-modifying effects, antioxidant and free radical scavenging activities of <I>Mezoneuron benthamianum</I> Baill., <I>Securinega virosa</I> Roxb. &Wlld. and <I>Microglossa pyrifolia</I> Lam.
    Phytotherapy Research, Vol. 20, No. 1. (2006), pp. 41-45.
    by RA Dickson, PJ Houghton, PJ Hylands, S Gibbons
    posted to no-tag by ucbcjbm on 2008-10-06 13:18:09 as read
  • kScore: a novel machine learning approach that is not dependent on the data structure of the training set
    Journal of Computer-Aided Molecular Design, Vol. 21, No. 1-3. (January 2007), pp. 87-95.
    by Oloff, Scott, Muegge, Ingo
    posted to no-tag by ucbcjbm on 2008-10-06 13:08:12 as read
  • QSPR Prediction of Aqueous Solubility of Drug-Like Organic Compounds
    CHEMICAL and PHARMACEUTICAL BULLETIN, Vol. 55, No. 4. (2007), pp. 669-674.
    by Jahanbakhsh Ghasemi, Saadi Saaidpour
    posted to no-tag by ucbcjbm on 2008-10-06 13:04:57 as read
  • Ribosome-mediated Folding of Partially Unfolded Ricin A-chain
    J. Biol. Chem., Vol. 275, No. 13. (24 March 2000), pp. 9263-9269.
    by Richard H Argent, Andrew M Parrott, Philip J Day, Lynne M Roberts, Peter G Stockley, Michael J Lord, Sheena E Radford
    posted to no-tag by ucbcjbm on 2008-10-06 12:58:17 as ***
  • Global Optimization by Basin-Hopping and the Lowest Energy Structures of Lennard-Jones Clusters Containing up to 110 Atoms
    J. Phys. Chem. A, Vol. 101, No. 28. (10 July 1997), pp. 5111-5116.
    by DJ Wales, JPK Doye
    posted to no-tag by ucbcjbm on 2008-09-30 14:32:58 as ***
  • A 3D similarity method for scaffold hopping from known drugs or natural ligands to new chemotypes.
    J Med Chem, Vol. 47, No. 25. (2 December 2004), pp. 6144-6159.
    by JL Jenkins, M Glick, JW Davies
    posted to no-tag by ucbcjbm on 2008-09-30 12:44:30 as read along with 2 people and 2 groups jerome sangeetha Bioinformatics insilicodrug
  • Trannulenes with ldquoIn-Planerdquo Aromaticity: Candidates for Harvesting Light Energy13
    Angewandte Chemie International Edition, Vol. 44, No. 21. (2005), pp. 3176-3178.
    by Glenn A Burley
    posted to no-tag by ucbcjbm on 2008-09-30 12:43:44 as read
  • Explicitly correlated local second-order perturbation theory with a frozen geminal correlation factor
    The Journal of Chemical Physics, Vol. 124, No. 9. (2006)
    by Frederick R Manby, Hans J Werner, Thomas B Adler, Andrew J May
    posted to no-tag by ucbcjbm on 2008-09-30 12:43:06 as read
  • Could Humans Recognize Odor by Phonon Assisted Tunneling?
    Physical Review Letters, Vol. 98, No. 3. (2007)
    by Jennifer C Brookes, Filio Hartoutsiou, AP Horsfield, AM Stoneham
    posted to no-tag by ucbcjbm on 2008-09-30 12:42:16 as read along with 3 people and 1 group samjlord ibschwartz jyvaishnav moernerlab
  • On the Unpredictability of Odor
    Angewandte Chemie International Edition, Vol. 45, No. 38. (2006), pp. 6254-6261.
    by CS Sell
    posted to no-tag by ucbcjbm on 2008-09-30 12:41:33 as read
  • Leveraging enzyme structure-function relationships for functional inference and experimental design: the structure-function linkage database.
    Biochemistry, Vol. 45, No. 8. (28 February 2006), pp. 2545-2555.
    by SC Pegg, SD Brown, S Ojha, J Seffernick, EC Meng, JH Morris, PJ Chang, CC Huang, TE Ferrin, PC Babbitt
    posted to no-tag by ucbcjbm on 2008-09-30 12:40:13 as read along with 4 people kuhn tny jdiggans sim82
  • Distributed Multipole Analysis: Stability for Large Basis Sets
    J. Chem. Theory Comput., Vol. 1, No. 6. (8 November 2005), pp. 1128-1132.
    by AJ Stone
    posted to no-tag by ucbcjbm on 2008-09-30 12:39:32 as read
  • Distributed polarizabilities obtained using a constrained density-fitting algorithm
    The Journal of Chemical Physics, Vol. 124, No. 2. (2006)
    by Alston J Misquitta, Anthony J Stone
    posted to no-tag by ucbcjbm on 2008-09-30 12:39:06 as read along with 1 person maaren
  • The Generation of New Protein Functions by the Combination of Domains
    Structure, Vol. 15, No. 1. (January 2007), pp. 85-99.
    by Matthew Bashton, Cyrus Chothia
    posted to no-tag by ucbcjbm on 2008-09-30 12:38:12 as read along with 6 people and 1 group Einat tny madhadron choonpeng cjeans bioinfolib structural_bioinformatics
  • The geometry of interactions between catalytic residues and their substrates.
    J Mol Biol, Vol. 369, No. 4. (15 June 2007), pp. 1140-1152.
    by JW Torrance, GL Holliday, JB Mitchell, JM Thornton
    posted to no-tag by ucbcjbm on 2008-09-30 12:36:21 as read along with 3 people grottenolm jwm gemmalholliday
  • A Toxicogenomic Approach to Drug-Induced Phospholipidosis: Analysis of Its Induction Mechanism and Establishment of a Novel in Vitro Screening System
    Toxicological Sciences, Vol. 83, No. 2., 282.
    by Hiroshi Sawada, Kenji Takami, Satoru Asahi
    posted to no-tag by ucbcjbm on 2008-09-30 12:34:44 as read
  • ADMET IN SILICO MODELLING: TOWARDS PREDICTION PARADISE?
    Nat Rev Drug Discov, Vol. 2, No. 3. (March 2003), pp. 192-204.
    by Han van de Waterbeemd, Eric Gifford
    posted to no-tag by ucbcjbm on 2008-09-30 12:33:48 as read along with 1 person nicklynch
  • A Computational Model for the Prediction of Aqueous Solubility That Includes Crystal Packing, Intrinsic Solubility, and Ionization Effects
    Mol. Pharmaceutics, Vol. 4, No. 4. (6 August 2007), pp. 513-523.
    by SR Johnson, XQ Chen, D Murphy, O Gudmundsson
    posted to no-tag by ucbcjbm on 2008-09-30 12:32:48 as read
  • In Silico Prediction of Drug Solubility. 3. Free Energy of Solvation in Pure Amorphous Matter
    J. Phys. Chem. B, Vol. 111, No. 25. (28 June 2007), pp. 7303-7311.
    by K Luder, L Lindfors, J Westergren, S Nordholm, R Kjellander
    posted to no-tag by ucbcjbm on 2008-09-30 12:23:18 as read
  • In Silico Prediction of Drug Solubility: 1. Free Energy of Hydration
    J. Phys. Chem. B, Vol. 111, No. 7. (22 February 2007), pp. 1872-1882.
    by J Westergren, L Lindfors, T Hoglund, K Luder, S Nordholm, R Kjellander
    posted to no-tag by ucbcjbm on 2008-09-30 12:22:18 as read
  • In Silico Prediction of Drug Solubility: 2. Free Energy of Solvation in Pure Melts
    J. Phys. Chem. B, Vol. 111, No. 7. (22 February 2007), pp. 1883-1892.
    by K Luder, L Lindfors, J Westergren, S Nordholm, R Kjellander
    posted to no-tag by ucbcjbm on 2008-09-30 12:21:43 as read
  • Computational protein folding: From lattice to all-atom
    IBM Systems Journal, Vol. 40, No. 2. (2001), pp. 297-309.
    by Y Duan, PA Kollman
    posted to no-tag by ucbcjbm on 2008-09-30 12:19:28 as **
  • Stretching lattice models of protein folding.
    Proceedings of the National Academy of Sciences of the United States of America, Vol. 96, No. 5. (2 March 1999), pp. 2031-2035.
    by ND Socci, JN Onuchic, PG Wolynes
    posted to no-tag by ucbcjbm on 2008-09-30 12:14:32 as **
  • How does a protein fold?
    Nature, Vol. 369, No. 6477. (19 May 1994), pp. 248-251.
    by A Sali, E Shakhnovich, M Karplus
    posted to no-tag by ucbcjbm on 2008-09-30 12:12:03 as read along with 2 people and 2 groups barry evaf structural_bioinformatics Bioinformatics
  • Atomic level description of the protecting effect of osmolytes against thermal denaturation of proteins
    Chemical Physics Letters, Vol. 438, No. 4-6. (20 April 2007), pp. 298-303.
    by Stefano Pieraccini, Luigi Burgi, Alessandro Genoni, Anna Benedusi, Maurizio Sironi
    posted to no-tag by ucbcjbm on 2008-09-19 14:36:44 as read
  • Quantitative structure-pharmacokinetic relationships for drug clearance by using statistical learning methods
    Journal of Molecular Graphics and Modelling, Vol. 24, No. 5. (March 2006), pp. 383-395.
    by CW Yap, ZR Li, YZ Chen
    posted to no-tag by ucbcjbm on 2008-09-19 14:35:35 as read
  • A study on the influence of molecular properties in the psychoactivity of cannabinoid compounds
    Journal of Molecular Modeling, Vol. 11, No. 3. (17 June 2005), pp. 200-209.
    by Káthia M Honório, Albérico B da Silva
    posted to no-tag by ucbcjbm on 2008-09-19 14:33:54 as read
  • Using support vector classification for SAR of fentanyl derivatives<sup>1</sup>
    Acta Pharmacologica Sinica, Vol. 26, No. 1. (2005), pp. 107-112.
    by DONG Ning, LU Wen-Cong, CHEN Nian-Yi, ZHU You-Cheng, CHEN Kai-Xian
    posted to no-tag by ucbcjbm on 2008-09-19 14:33:16 as read
  • Classifying "kinase inhibitor-likeness" by using machine-learning methods.
    Chembiochem, Vol. 6, No. 3. (March 2005), pp. 558-566.
    by H Briem, J Günther
    posted to no-tag by ucbcjbm on 2008-09-19 14:32:26 as read along with 2 people kuhn hans228klavier
  • Site-specific Conformational Studies of Prion Protein (PrP) Amyloid Fibrils Revealed Two Cooperative Folding Domains within Amyloid Structure
    J. Biol. Chem., Vol. 282, No. 12. (23 March 2007), pp. 9090-9097.
    by Ying Sun, Leonid Breydo, Natallia Makarava, Qingyuan Yang, Olga V Bocharova, Ilia V Baskakov
    posted to no-tag by ucbcjbm on 2008-09-19 13:24:42 as **
  • Cotranslational protein folding--fact or fiction?
    Bioinformatics, Vol. 23, No. 13. (1 July 2007)
    by CM Deane, M Dong, FP Huard, BK Lance, GR Wood
    posted to no-tag by ucbcjbm on 2008-09-18 14:56:46 as *** along with 3 people cdeane Pao-Yang saunders
  • The mechanism for the reversible oxygen addition to heme. A theoretical CASPT2 study
    Chem. Commun., No. 30. (2007), pp. 3160-3162.
    by Jordi Ribas-Arino, Juan J Novoa
    posted to no-tag by ucbcjbm on 2008-09-18 10:31:40 as read
  • Drug-Induced Phospholipidosis: Are There Functional Consequences?
    Experimental Biology and Medicine, Vol. 226, No. 9. (1 October 2001), pp. 825-830.
    by Mark J Reasor, Sam Kacew
    posted to no-tag by ucbcjbm on 2008-09-18 10:28:48 as read along with 1 person viktor21614
  • Ultrafast shape recognition for similarity search in molecular databases
    Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 463, No. 2081. (May 2007), pp. 1307-1321.
    by Pedro J Ballester, Graham W Richards
    posted to no-tag by ucbcjbm on 2008-09-18 10:28:10 as read
  • On-the-Fly Selection of a Training Set for Aqueous Solubility Prediction
    Mol. Pharmaceutics, Vol. 4, No. 4. (6 August 2007), pp. 489-497.
    by H Zhang, HY Ando, L Chen, PH Lee
    posted to no-tag by ucbcjbm on 2008-09-18 10:26:40 as read
  • Predicting aqueous solubilities from aqueous free energies of solvation and experimental or calculated vapor pressures of pure substances
    The Journal of Chemical Physics, Vol. 119, No. 3. (2003), pp. 1661-1670.
    by Jason D Thompson, Christopher J Cramer, Donald G Truhlar
    posted to no-tag by ucbcjbm on 2008-09-18 10:23:44 as read
  • Structure-based activity prediction for an enzyme of unknown function
    Nature (01 July 2007)
    by Johannes C Hermann, Ricardo Marti-Arbona, Alexander A Fedorov, Elena Fedorov, Steven C Almo, Brian K Shoichet, Frank M Raushel
    posted to no-tag by ucbcjbm on 2008-09-18 10:22:53 as read along with 7 people aheilbut tjimenez daevans zwang pkolb kimicc ivke
  • Development of Reliable Aqueous Solubility Models and Their Application in Druglike Analysis
    J. Chem. Inf. Model. (15 June 2007)
    by J Wang, G Krudy, T Hou, W Zhang, G Holland, X Xu
    posted to no-tag by ucbcjbm on 2008-09-18 10:21:37 as read along with 1 person daevans
  • Survival of the fittest polymorph: how fast nucleater can lose to fast grower
    CrystEngComm, Vol. 9, No. 10. (2007), pp. 847-851.
    by Lian Yu
    posted to no-tag by ucbcjbm on 2008-09-18 10:18:10 as read
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