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ucbcjbm's library [114 articles]

Recent papers added to ucbcjbm's library.
  • Structure, solubility, screening, and synthesis of molecular salts
    Journal of Pharmaceutical Sciences, Vol. 96, No. 5. (2007), pp. 1053-1068.
    by Simon N Black, Edwin A Collier, Roger J Davey, Ron J Roberts
    posted to no-tag by ucbcjbm on 2008-07-24 13:01:35 as read
  • Structure-and-mechanism-based design and discovery of therapeutics for cocaine overdose and addiction.
    Org Biomol Chem, Vol. 6, No. 5. (7 March 2008), pp. 836-843.
    by F Zheng, CG Zhan
    posted to no-tag by ucbcjbm on 2008-07-24 12:59:57 as read along with 2 people gemmalholliday schmoutz
  • Improving the Accuracy of the Linear Interaction Energy Method for Solvation Free Energies
    J. Chem. Theory Comput., Vol. 3, No. 6. (13 November 2007), pp. 2162-2175.
    by M Almlof, J Carlsson, J Aqvist
    posted to no-tag by ucbcjbm on 2008-07-24 12:58:55 as read
  • Prediction of drug solubility from Monte Carlo simulations
    Bioorganic & Medicinal Chemistry Letters, Vol. 10, No. 11. (5 June 2000), pp. 1155-1158.
    by William L Jorgensen, Erin M Duffy
    posted to no-tag by ucbcjbm on 2008-07-24 12:58:04 as read
  • Cesium under pressure: First-principles calculation of the bcc-to-fcc phase transition
    Physical Review B, Vol. 59, No. 18. (1 May 1999), 11716.
    by S Carlesi, A Franchini, V Bortolani, S Martinelli
    posted to no-tag by ucbcjbm on 2008-07-24 10:57:04 as read
  • A self-consistent reaction field model of solvation using distributed multipoles. I. Energy and energy derivatives
    The Journal of Chemical Physics, Vol. 120, No. 5. (2004), pp. 2343-2350.
    by Daniel Rinaldi, Alain Bouchy, Jean L Rivail, Valerie Dillet
    posted to no-tag by ucbcjbm on 2008-07-24 10:55:31 as read
  • Monte Carlo cross-validation for selecting a model and estimating the prediction error in multivariate calibration
    Journal of Chemometrics, Vol. 18, No. 2. (2004), pp. 112-120.
    by Qing-Song Xu, Yi-Zeng Liang, Yi-Ping Du
    posted to no-tag by ucbcjbm on 2008-07-24 10:54:16 as read along with 1 person nigelsim
  • Molecular Chemometrics
    Critical Reviews in Analytical Chemistry, Vol. 36, No. 3. (2006), pp. 189-198.
    by EL Willighagen, R Wehrens, LMC Buydens
    posted to no-tag by ucbcjbm on 2008-07-24 10:50:32 as read along with 1 person nigelsim
  • 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 no-tag by ucbcjbm on 2008-06-30 16:59:48 as read along with 5 people and 1 group thanatos BragilMassoud daevans steff83 middledomain Computer Aided Drug Design
  • Scores of Extended Connectivity Fingerprint as Descriptors in QSPR Study of Melting Point and Aqueous Solubility
    J. Chem. Inf. Model., Vol. 48, No. 5. (27 May 2008), pp. 981-987.
    by Diansong Zhou, Yun Alelyunas, Ruifeng Liu
    posted to no-tag by ucbcjbm on 2008-06-03 14:59:07 as **
  • Quantifying the Relationships among Drug Classes
    J. Chem. Inf. Model. (13 March 2008)
    by J&#xe9 Hert, R&#xf4, Me, Michael J Keiser, John J Irwin, Tudor I Oprea, Brian K Shoichet
    posted to no-tag by ucbcjbm on 2008-06-03 14:57:51 as ** along with 3 people and 1 group jerome_ucsf_slb sobolevnrm middledomain baker-group
  • De Novo Computational Design of Retro-Aldol Enzymes
    Science, Vol. 319, No. 5868. (7 March 2008), pp. 1387-1391.
    by Lin Jiang, Eric A Althoff, Fernando R Clemente, Lindsey Doyle, Daniela Rothlisberger, Alexandre Zanghellini, Jasmine L Gallaher, Jamie L Betker, Fujie Tanaka, Carlos F Barbas, Donald Hilvert, Kendall N Houk, Barry L Stoddard, David Baker
    posted to no-tag by ucbcjbm on 2008-05-13 13:00:27 as read along with 11 people and 3 groups joseph_x_zhou barry aalibes jwm aprasad dgront zwang sobolevnrm davidlott msuarezdiez scienbox McCammon structural_bioinformatics baker-group
  • How To Winnow Actives from Inactives: Introducing Molecular Orthogonal Sparse Bigrams (MOSBs) and Multiclass Winnow
    J. Chem. Inf. Model., Vol. 48, No. 2. (25 February 2008), pp. 306-318.
    by F Nigsch, JBO Mitchell
    posted to no-tag by ucbcjbm on 2008-05-13 12:55:48 as read
  • Predicting Intrinsic Aqueous Solubility by a Thermodynamic Cycle
    Mol. Pharmaceutics, Vol. 5, No. 2. (7 April 2008), pp. 266-279.
    by David S Palmer, Antonio Llinas, Inaki Morao, Graeme M Day, Jonathan M Goodman, Robert C Glen, John B Mitchell
    posted to no-tag by ucbcjbm on 2008-05-13 12:52:22 as read
  • The Peierls transition in low-dimensional electronic crystals
    Acta Crystallographica Section A: Foundations of Crystallography, Vol. 61, No. 1. (01 January 2005), pp. 51-61.
    by Smaalen, S Van
    posted to no-tag by ucbcjbm on 2008-05-13 12:51:29 as read
  • Classifying the World Anti-Doping Agency’s 2005 Prohibited List Using the Chemistry Development Kit Fingerprint
    Computational Life Sciences II (2006), pp. 173-182.
    by Edward Cannon, John BO Mitchell
    posted to no-tag by ucbcjbm on 2008-02-29 15:05:57 as read
  • 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 no-tag by ucbcjbm on 2008-01-30 18:00:03 as read along with 3 people mdimmic daevans ghula11
  • y-Randomization and Its Variants in QSPR/QSAR
    J. Chem. Inf. Model. (20 September 2007)
    by C Rucker, G Rucker, M Meringer
    posted to no-tag by ucbcjbm on 2007-12-13 17:59:18 as read along with 1 person daevans
  • Predicting Protein-Ligand Binding Affinities Using Novel Geometrical Descriptors and Machine-Learning Methods
    J. Chem. Inf. Comput. Sci., Vol. 44, No. 2. (22 March 2004), pp. 699-703.
    by W Deng, C Breneman, MJ Embrechts
    posted to no-tag by ucbcjbm on 2007-12-13 17:58:30 as read
  • SitePrint: Three-Dimensional Pharmacophore Descriptors Derived from Protein Binding Sites for Family Based Active Site Analysis, Classification, and Drug Design
    J. Chem. Inf. Comput. Sci., Vol. 44, No. 6. (22 November 2004), pp. 2190-2198.
    by JR Arnold, KW Burdick, Pegg, S Toba, ML Lamb, ID Kuntz
    posted to no-tag by ucbcjbm on 2007-12-13 17:57:53 as read
  • Exploring SCC-DFTB Paths for Mapping QM/MM Reaction Mechanisms
    J. Phys. Chem. A, Vol. 111, No. 26. (5 July 2007), pp. 5720-5728.
    by HL Woodcock, M Hodoscek, BR Brooks
    posted to no-tag by ucbcjbm on 2007-12-13 17:56:06 as ***
  • Organocatalysis Lost: Modern Chemistry, Ancient Chemistry, and an Unseen Biosynthetic Apparatus
    Angewandte Chemie International Edition, Vol. 47, No. 1. (2008), pp. 42-47.
    by Carlos f
    posted to no-tag by ucbcjbm on 2007-12-13 17:55:22 as ***
  • Random Forest: A Classification and Regression Tool for Compound Classification and QSAR Modeling
    J. Chem. Inf. Comput. Sci., Vol. 43, No. 6. (24 November 2003), pp. 1947-1958.
    by V Svetnik, A Liaw, C Tong, JC Culberson, RP Sheridan, BP Feuston
    posted to no-tag by ucbcjbm on 2007-12-13 17:54:01 as ****
  • The Chemistry of Protein Catalysis
    Journal of Molecular Biology, Vol. 372, No. 5. (5 October 2007), pp. 1261-1277.
    by Gemma L Holliday, Daniel E Almonacid, John B Mitchell, Janet M Thornton
    posted to no-tag by ucbcjbm on 2007-09-19 10:52:38 as read along with 7 people and 2 groups gemmalholliday sim82 jwm barry cjeans zwang grottenolm structural_bioinformatics Bioinformatics
  • Evaluation of a Published in Silico Model and Construction of a Novel Bayesian Model for Predicting Phospholipidosis Inducing Potential
    J. Chem. Inf. Model., Vol. 47, No. 3. (29 May 2007), pp. 1196-1205.
    by DJ Pelletier, D Gehlhaar, A Tilloy-Ellul, TO Johnson, N Greene
    posted to no-tag by ucbcjbm on 2007-09-19 10:49:28 as read
  • The Geometry of Interactions between Catalytic Residues and their Substrates
    Journal of Molecular Biology, Vol. 369, No. 4. (15 June 2007), pp. 1140-1152.
    by James W Torrance, Gemma L Holliday, John B Mitchell, Janet M Thornton
    posted to no-tag by ucbcjbm on 2007-06-04 17:42:05 as read
  • Support vector inductive logic programming outperforms the naive Bayes classifier and inductive logic programming for the classification of bioactive chemical compounds
    Journal of Computer-Aided Molecular Design, Vol. 21, No. 5. (20 May 2007), pp. 269-280.
    by Edward Cannon, Ata Amini, Andreas Bender, Michael Sternberg, Stephen Muggleton, Robert Glen, John Mitchell
    posted to no-tag by ucbcjbm on 2007-04-26 12:57:18 as read along with 1 person daevans
  • Using Reaction Mechanism to Measure Enzyme Similarity
    Journal of Molecular Biology, Vol. 368, No. 5. (18 May 2007), pp. 1484-1499.
    by Noel M O'Boyle, Gemma L Holliday, Daniel E Almonacid, John B Mitchell
    posted to no-tag by ucbcjbm on 2007-04-26 12:55:29 as read along with 3 people gemmalholliday sim82 daevans
  • Enzymes with extra talents: moonlighting functions and catalytic promiscuity
    Current Opinion in Chemical Biology, Vol. 7, No. 2. (April 2003), pp. 265-272.
    by Shelley D Copley
    posted to no-tag by ucbcjbm on 2007-04-19 13:07:57 as read along with 2 people tny benlin
  • Enzyme promiscuity: evolutionary and mechanistic aspects
    Current Opinion in Chemical Biology, Vol. 10, No. 5. (October 2006), pp. 498-508.
    by Olga Khersonsky, Cintia Roodveldt, Dan S Tawfik
    posted to no-tag by ucbcjbm on 2007-04-19 12:49:16 as read along with 4 people BragilMassoud kuhn tny renatomilani
  • Evolution of enzyme superfamilies
    Current Opinion in Chemical Biology, Vol. 10, No. 5. (October 2006), pp. 492-497.
    by Margaret E Glasner, John A Gerlt, Patricia C Babbitt
    posted to no-tag by ucbcjbm on 2007-04-19 12:48:07 as read along with 4 people and 1 group kuhn tny robert caporaso biomedical-nlp
  • Scoring functions and enrichment: a case study on Hsp90
    BMC Bioinformatics, Vol. 8, No. 1. (2007)
    by Chrysi K Kirtay, John Mitchell, James Lumley
    posted to no-tag by ucbcjbm on 2007-01-26 17:28:51 as read
  • Solvated Interaction Energy (SIE) for Scoring Protein-Ligand Binding Affinities. 1. Exploring the Parameter Space
    J. Chem. Inf. Model., Vol. 47, No. 1. (22 January 2007), pp. 122-133.
    by M Naim, S Bhat, KN Rankin, S Dennis, SF Chowdhury, I Siddiqi, P Drabik, T Sulea, CI Bayly, A Jakalian, EO Purisima
    posted to no-tag by ucbcjbm on 2007-01-24 13:38:40 as ** along with 1 person aiolozil
  • Random Forest Models To Predict Aqueous Solubility
    J. Chem. Inf. Model., Vol. 47, No. 1. (22 January 2007), pp. 150-158.
    by DS Palmer, NM O'Boyle, RC Glen, JBO Mitchell
    posted to no-tag by ucbcjbm on 2007-01-24 13:12:37 as read along with 1 person mdimmic
  • The case of the disappearing teaspoons: longitudinal cohort study of the displacement of teaspoons in an Australian research institute
    BMJ, Vol. 331, No. 7531. (24 December 2005), pp. 1498-1500.
    by Megan S Lim, Margaret E Hellard, Campbell K Aitken
    posted to no-tag by ucbcjbm on 2006-12-06 16:37:21 as *** along with 6 people and 1 group daimogu cherrie gareth OriginalLurch training pjays CAOS
  • Melting Point Prediction Employing <i>k</i>-Nearest Neighbor Algorithms and Genetic Parameter Optimization
    J. Chem. Inf. Model., Vol. 46, No. 6. (27 November 2006), pp. 2412-2422.
    by F Nigsch, A Bender, B Vanbuuren, J Tissen, E Nigsch, JBO Mitchell
    posted to no-tag by ucbcjbm on 2006-11-27 17:24:33 as read
  • Chemoinformatics-Based Classification of Prohibited Substances Employed for Doping in Sport
    J. Chem. Inf. Model., Vol. 46, No. 6. (27 November 2006), pp. 2369-2380.
    by EO Cannon, A Bender, DS Palmer, JBO Mitchell
    posted to no-tag by ucbcjbm on 2006-11-27 17:23:44 as read
  • A Universal Molecular Descriptor System for Prediction of LogP, LogS, LogBB, and Absorption
    J. Chem. Inf. Model., Vol. 44, No. 2. (22 March 2004), pp. 748-757.
    by H Sun
    posted to no-tag by ucbcjbm on 2006-11-09 17:27:18 as **
  • Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs
    J. Chem. Inf. Model., Vol. 43, No. 4. (21 July 2003), pp. 1177-1185.
    by CAS Bergstrom, U Norinder, K Luthman, P Artursson
    posted to no-tag by ucbcjbm on 2006-11-09 17:20:58 as **
  • Generalized Fragment-Substructure Based Property Prediction Method
    J. Chem. Inf. Model., Vol. 45, No. 1. (24 January 2005), pp. 30-38.
    by M Clark
    posted to no-tag by ucbcjbm on 2006-11-02 11:43:32 as **
  • A Fully Computational Model for Predicting Percutaneous Drug Absorption
    J. Chem. Inf. Model., Vol. 46, No. 1. (23 January 2006), pp. 424-429.
    by D Neumann, O Kohlbacher, C Merkwirth, T Lengauer
    posted to no-tag by ucbcjbm on 2006-11-01 16:02:56 as ** along with 1 person jxl
  • 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 no-tag by ucbcjbm on 2006-11-01 15:36:14 as ** along with 2 people sithmein elvinado
  • Application of QSPR to Mixtures
    J. Chem. Inf. Model., Vol. 46, No. 5. (25 September 2006), pp. 2043-2055.
    by S Ajmani, SC Rogers, MH Barley, DJ Livingstone
    posted to no-tag by ucbcjbm on 2006-11-01 15:29:20 as **
  • QSAR and Classification of Murine and Human Soluble Epoxide Hydrolase Inhibition by Urea-Like Compounds
    J. Med. Chem., Vol. 46, No. 6. (13 March 2003), pp. 1066-1080.
    by NR Mcelroy, PC Jurs, C Morisseau, BD Hammock
    posted to no-tag by ucbcjbm on 2006-10-31 17:24:06 as **
  • Model Selection Based on Structural Similarity-Method Description and Application to Water Solubility Prediction
    J. Chem. Inf. Model., Vol. 46, No. 2. (27 March 2006), pp. 636-641.
    by R Kuhne, RU Ebert, G Schuurmann
    posted to no-tag by ucbcjbm on 2006-10-31 17:17:46 as **
  • Novel Variable Selection Quantitative Structure-Property Relationship Approach Based on the <i>k</i>-Nearest-Neighbor Principle
    J. Chem. Inf. Model., Vol. 40, No. 1. (24 January 2000), pp. 185-194.
    by W Zheng, A Tropsha
    posted to no-tag by ucbcjbm on 2006-10-27 11:25:39 as ** along with 1 person elvinado
  • Development and Validation of <i>k</i>-Nearest-Neighbor QSPR Models of Metabolic Stability of Drug Candidates
    J. Med. Chem., Vol. 46, No. 14. (3 July 2003), pp. 3013-3020.
    by M Shen, Y Xiao, A Golbraikh, VK Gombar, A Tropsha
    posted to no-tag by ucbcjbm on 2006-10-26 17:49:03 as **
  • Combinatorial QSAR of Ambergris Fragrance Compounds
    J. Chem. Inf. Model., Vol. 44, No. 2. (22 March 2004), pp. 582-595.
    by A Kovatcheva, A Golbraikh, S Oloff, YD Xiao, W Zheng, P Wolschann, G Buchbauer, A Tropsha
    posted to no-tag by ucbcjbm on 2006-10-26 17:42:37 as **
  • Assessing Different Classification Methods for Virtual Screening
    J. Chem. Inf. Model., Vol. 46, No. 3. (22 May 2006), pp. 1098-1106.
    by D Plewczynski, SAH Spieser, U Koch
    posted to no-tag by ucbcjbm on 2006-10-23 18:14:52 as read
  • Comparative QSAR- and Fragments Distribution Analysis of Drugs, Druglikes, Metabolic Substances, and Antimicrobial Compounds
    J. Chem. Inf. Model., Vol. 46, No. 5. (25 September 2006), pp. 2167-2182.
    by E Karakoc, SC Sahinalp, A Cherkasov
    posted to no-tag by ucbcjbm on 2006-10-23 18:13:31 as read
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