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Published citations of MOE
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2008
Anghelescu, A. V.; DeLisle, R. K.; Lowrie, J. F.; Klon, A. E.; Xie, X. & Diller, D. J.
(2008)
Technique for Generating Three-Dimensional Alignments of Multiple Ligands from One-Dimensional Alignments
Journal of Chemical Information and Modeling
48:1041-1054
DOI
|
Askjaer, S. & Langgård, M.
(2008)
Combining Pharmacophore Fingerprints and PLS-Discriminant Analysis for Virtual Screening and SAR Elucidation
Journal of Chemical Information and Modeling
48:476-488
DOI
|
Atkins, K.; Burman, J.; Chamberlain, E.; Cooper, J.; Poutrel, B.; Bagby, S.; Jenkins, A.; Feil, E. & van den Elsen, J.
(2008)
S. aureus IgG-binding proteins SpA and Sbi: Host specificity and mechanisms of immune complex formation
Molecular Immunology
45:1600-1611
Abstract
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Bae, B.; Ohene-Adjei, S.; Kocherginskaya, S.; Mackie, R. I.; Spies, M. A.; Cann, I. K. O. & Nair, S. K.
(2008)
Molecular Basis for the Selectivity and Specificity of Ligand Recognition by the Family 16 Carbohydrate-binding Modules from Thermoanaerobacterium polysaccharolyticum ManA
Journal of Biological Chemistry
283:12415-12425
DOI
|
Baldisserotto, A.; Marastoni, M.; Fiorini, S.; Pretto, L.; Ferretti, V.; Gavioli, R. & Tomatis, R.
(2008)
Vinyl ester-based cyclic peptide proteasome inhibitors
Bioorganic & Medicinal Chemistry Letters
18:1849-1854
Abstract
|
Bhat, A.; Merchant, S. & Bhagwat, S.
(2008)
Prediction of Melting Points of Organic Compounds Using Extreme Learning Machines
Industrial & Engineering Chemistry Research
47:920-925
DOI
|
Brower, E.; Bacha, U.; Kawasaki, Y. & Freire, E.
(2008)
Inhibition of HIV-2 Protease by HIV-1 Protease Inhibitors in Clinical Use
Chemical Biology & Drug Design
71:298-305
DOI
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Brownlee, J.; He, P.; Moran, G. & Harrison, D.
(2008)
Two Roads Diverged: The Structure of Hydroxymandelate Synthase from Amycolatopsis orientalis in Complex with 4-Hydroxymandelate
Biochemistry
47:2002-2013
DOI
|
Cannon, E. O.; Nigsch, F. & Mitchell, J. B.
(2008)
A novel hybrid ultrafast shape descriptor method for use in virtual screening
Chemistry Central Journal
2:3-3
DOI
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Chen, J.; Yang, T. & Cramer, S.
(2008)
Prediction of protein retention times in gradient hydrophobic interaction chromatographic systems
Journal of Chromatography A
1177:207-214
DOI
|
Chilin, A.; Battistutta, R.; Bortolato, A.; Cozza, G.; Zanatta, S.; Poletto, G.; Mazzorana, M.; Zagotto, G.; Uriarte, E.; Guiotto, A.; Pinna, L. A.; Meggio, F. & Moro, S.
(2008)
Coumarin as Attractive Casein Kinase 2 (CK2) Inhibitor Scaffold: An Integrate Approach To Elucidate the Putative Binding Motif and Explain Structure-Activity Relationships
Journal of Medicinal Chemistry
51:752-759
DOI
|
Damm, K. L.; Ung, P. M. U.; Quintero, J. J.; Gestwicki, J. E. & Carlson, H. A.
(2008)
A Poke in the Eye: Inhibiting HIV-1 Protease Through Its Flap-Recognition Pocket
Biopolymers
89:643-652
DOI
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Deka, P.; Bucheli, M.; Moore, C.; Buratowski, S. & Varani, G.
(2008)
Structure of the Yeast SR Protein Npl3 and Interaction with mRNA 3'-End Processing Signals
Journal of Molecular Biology
375:136-150
DOI
|
Diedrich, C. & Deeth, R. J.
(2008)
On the Performance of Ligand Field Molecular Mechanics for Model Complexes Containing the Peroxido-Bridged [Cu2O2]2+ Center
Inorganic Chemistry
47:2494-2506
DOI
|
Ebalunode, J. O.; Ouyang, Z.; Liang, J. & Zheng, W.
(2008)
Novel Approach to Structure-Based Pharmacophore Search Using Computational Geometry and Shape Matching Techniques
Journal of Chemical Information and Modeling
48:889-901
DOI
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Engel, S.; Skoumbourdis, A. P.; Childress, J.; Neumann, S.; Deschamps, J. R.; Thomas, C. J.; Colson, A.; Costanzi, S. & Gershengorn, M. C.
(2008)
A Virtual Screen for Diverse Ligands: Discovery of Selective G Protein-Coupled Receptor Antagonists
Journal of the American Chemical Society
130:5115-5123
DOI
|
Favia, A.; Nobeli, I.; Glaser, F. & Thornton, J.
(2008)
Molecular Docking for Substrate Identification: The Short-Chain Dehydrogenases/Reductases
Journal of Molecular Biology
375:855-874
DOI
|
Fogel, G.; Cheung, M.; Pittman, E. & Hecht, D.
(2008)
In silico screening against wild-type and mutant Plasmodium falciparum dihydrofolate reductase
Journal of Molecular Graphics and Modelling
26:1145-1152
Abstract
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Gontrani, L.; Ramondo, F.; Caracciolo, G. & Caminiti, R.
(2008)
A study of cyclohexane, piperidine and morpholine with X-ray diffraction and molecular simulations
Journal of Molecular Liquids
139:23-28
DOI
|
Gonzalez-Fernandez, F. & Ghosh, D.
(2008)
Focus on Molecules: Interphotoreceptor retinoid-binding protein (IRBP)
Experimental Eye Research
86:169-170
Abstract
|
Gopi, H.; Umashankara, M.; Pirrone, V.; LaLonde, J.; Madani, N.; Tuzer, F.; Baxter, S.; Zentner, I.; Cocklin, S.; Jawanda, N.; Miller, S. R.; Schön, A.; Klein, J. C.; Freire, E.; Krebs, F. C.; Smith, A. B.; Sodroski, J. & Chaiken, I.
(2008)
Structural Determinants for Affinity Enhancement of a Dual Antagonist Peptide Entry Inhibitor of Human Immunodeficiency Virus Type-1
Journal of Medicinal Chemistry
51:2638-2647
DOI
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Goto, J.; Kataoka, R.; Muta, H. & Hirayama, N.
(2008)
ASEDock-Docking Based on Alpha Spheres and Excluded Volumes
Journal of Chemical Information and Modeling
48:583-590
DOI
|
Griesser, U. J.; Jetti, R. K. R.; Haddow, M. F.; Brehmer, T.; Apperley, D. C.; King, A. & Harris, R. K.
(2008)
Conformational Polymorphism in Oxybuprocaine Hydrochloride
Crystal Growth & Design
8:44-56
DOI
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Hillebrecht, A. & Klebe, G.
(2008)
Use of 3D QSAR Models for Database Screening: A Feasibility Study
Journal of Chemical Information and Modeling
48:384-396
DOI
|
Hossain, M. S.; Larsson, A.; Scherbak, N.; Olsson, P. & Orban, L.
(2008)
Zebrafish Androgen Receptor: Isolation, Molecular, and Biochemical Characterization
Biology of Reproduction
78:361-369
DOI
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Houghten, R. A.; Pinilla, C.; Giulianotti, M. A.; Appel, J. R.; Dooley, C. T.; Nefzi, A.; Ostresh, J. M.; Yu, Y.; Maggiora, G. M.; Medina-Franco, J. L.; Brunner, D. & Schneider, J.
(2008)
Strategies for the Use of Mixture-Based Synthetic Combinatorial Libraries: Scaffold Ranking, Direct Testing In Vivo, and Enhanced Deconvolution by Computational Methods
Journal of Combinatorial Chemistry
10:3-19
DOI
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Hudelson, M. G.; Ketkar, N. S.; Holder, L. B.; Carlson, T. J.; Peng, C.; Waldher, B. J. & Jones, J. P.
(2008)
High Confidence Predictions of Drug-Drug Interactions: Predicting Affinities for Cytochrome P450 2C9 with Multiple Computational Methods
Journal of Medicinal Chemistry
51:648-654
DOI
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Hughes, L. D.; Palmer, D. S.; Nigsch, F. & Mitchell, J. B. O.
(2008)
Why are some properties more difficult to predict than others? A study of QSPR models of solubility, melting point, and Log P
Journal of Chemical Information and Modeling
48:220-32
DOI
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Ikushiro, H.; Fujii, S.; Shiraiwa, Y. & Hayashi, H.
(2008)
Acceleration of the Substrate Cα Deprotonation by an Analogue of the Second Substrate Palmitoyl-CoA in Serine Palmitoyltransferase
Journal of Biological Chemistry
283:7542-7553
DOI
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Indarte, M.; Madura, J. & Surratt, C.
(2008)
Dopamine transporter comparative molecular modeling and binding site prediction using the LeuTAa leucine transporter as a template.
Proteins: Structure, Function, and Bioinformatics
70:1033-46
DOI
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Ito, M.; Fukuzawa, K.; Mochizuki, Y.; Nakano, T. & Tanaka, S.
(2008)
Ab Initio Fragment Molecular Orbital Study of Molecular Interactions between Liganded Retinoid X Receptor and Its Coactivator; Part II: Influence of Mutations in Transcriptional Activation Function 2 Activating Domain Core on the Molecular Interactions
Journal of Physical Chemistry A
112:1986-1998
DOI
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Ivanov, A. A.; Wang, B.; Klutz, A. M.; Chen, V. L.; Gao, Z. & Jacobson, K. A.
(2008)
Probing Distal Regions of the A2B Adenosine Receptor by Quantitative Structure-Activity Relationship Modeling of Known and Novel Agonists
Journal of Medicinal Chemistry
51:2088-2099
DOI
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Iwaki, T.; Shiota, K.; Al-Taweel, K.; Kobayashi, D.; Kobayashi, A.; Suzuki, K.; Yui, T. & Wadano, A.
(2008)
Inhibition of RuBisCO cloned from Thermosynechococcus vulcanus and expressed in Escherichia coli with compounds predicted by Molecular Operation Environment (MOE).
Journal of Bioscience and Bioengineering
105:26-33
DOI
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Izuhara, Y.; Takahashi, S.; Nangaku, M.; Takizawa, S.; Ishida, H.; Kurokawa, K.; van Ypersele de Strihou, C.; Hirayama, N. & Miyata, T.
(2008)
Inhibition of Plasminogen Activator Inhibitor-1. Its Mechanism and Effectiveness on Coagulation and Fibrosis
Arteriosclerosis, Thrombosis, and Vascular Biology
28:672-677
DOI
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Johnson, S. M.; Connelly, S.; Wilson, I. A. & Kelly, J. W.
(2008)
Biochemical and Structural Evaluation of Highly Selective 2-Arylbenzoxazole-Based Transthyretin Amyloidogenesis Inhibitors
Journal of Medicinal Chemistry
51:260-270
DOI
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Kiss, R.; Noszal, B.; Racz, A.; Falus, A.; Eros, D. & Keseru, G.
(2008)
Binding mode analysis and enrichment studies on homology models of the human histamine H4 receptor
European Journal of Medicinal Chemistry
43:1059-1070
Abstract
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Kolossov, V. L.; Spring, B. Q.; Sokolowski, A.; Conour, J. E.; Clegg, R. M.; Kenis, P. J. A. & Gaskins, H. R.
(2008)
Engineering Redox-Sensitive Linkers for Genetically Encoded FRET-Based Biosensors
Experimental Biology and Medicine
233:238-248
DOI
|
Kondru, R.; Zhang, J.; Ji, C.; Mirzadegan, T.; Rotstein, D.; Sankuratri, S. & Dioszegi, M.
(2008)
Molecular Interactions of CCR5 with Major Classes of Small-Molecule Anti-HIV CCR5 Antagonists
Molecular Pharmacology
73:789-800
DOI
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Kumar, S.; Malachowski, W. P.; DuHadaway, J. B.; LaLonde, J. M.; Carroll, P. J.; Jaller, D.; Metz, R.; Prendergast, G. C. & Muller, A. J.
(2008)
Indoleamine 2,3-Dioxygenase Is the Anticancer Target for a Novel Series of Potent Naphthoquinone-Based Inhibitors
Journal of Medicinal Chemistry
51:1706-1718
DOI
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Kurtovic, S.; Modén, O.; Shokeer, A. & Mannervik, B.
(2008)
Structural Determinants of Glutathione Transferases with Azathioprine Activity Identified by DNA Shuffling of Alpha Class Members
Journal of Molecular Biology
375:1365-1379
DOI
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Kuzuhara, T.; Suganuma, M. & Fujiki, H.
(2008)
Green tea catechin as a chemical chaperone in cancer prevention
Cancer Letters
261:12-20
Abstract
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Larroque, A.; Peori, B.; Williams, C.; Fang, Y.; Qiu, Q.; Rachid, Z. & Jean-Claude, B.
(2008)
Synthesis of Water Soluble Bis-triazenoquinazolines: An Unusual Predicted Mode of Binding to the Epidermal Growth Factor Receptor Tyrosine Kinase
Chemical Biology & Drug Design
71:374-379
DOI
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Larsen, S. B.; Jørgensen, F. S. & Olsen, L.
(2008)
QSAR Models for the Human H+/Peptide Symporter, hPEPT1: Affinity Prediction Using Alignment-Independent Descriptors
Journal of Chemical Information and Modeling
48:233-241
DOI
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Latypov, R. F.; Liu, D.; Gunasekaran, K.; Harvey, T. S.; Razinkov, V. I. & Raibekas, A. A.
(2008)
Structural and thermodynamic effects of ANS binding to human interleukin-1 receptor antagonist
Protein Science
17:652-663
DOI
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Li, Q.; Jørgensen, F. S.; Oprea, T.; Brunak, S. & Taboureau, O.
(2008)
hERG Classification Model Based on a Combination of Support Vector Machine Method and GRIND Descriptors
Molecular Pharmaceutics
5:117-127
DOI
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Mallari, J. P.; Shelat, A. A.; Obrien, T.; Caffrey, C. R.; Kosinski, A.; Connelly, M.; Harbut, M.; Greenbaum, D.; McKerrow, J. H. & Guy, R. K.
(2008)
Development of Potent Purine-Derived Nitrile Inhibitors of the Trypanosomal Protease TbcatB
Journal of Medicinal Chemistry
51:545-552
DOI
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Mamat, U.; Meredith, T.; Aggarwal, P.; Kuhl, A.; Kirchhoff, P.; Lindner, B.; Hanuszkiewicz, A.; Sun, J.; Holst, O. & Woodard, R.
(2008)
Single amino acid substitutions in either YhjD or MsbA confer viability to 3-deoxy-d-manno-oct-2-ulosonic acid-depleted Escherichia coli
Molecular Microbiology
67:633-648
DOI
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Michielan, L.; Bacilieri, M.; Schiesaro, A.; Bolcato, C.; Pastorin, G.; Spalluto, G.; Cacciari, B.; Klotz, K. N.; Kaseda, C. & Moro, S.
(2008)
Linear and Nonlinear 3D-QSAR Approaches in Tandem with Ligand-Based Homology Modeling as a Computational Strategy To Depict the Pyrazolo-Triazolo-Pyrimidine Antagonists Binding Site of the Human Adenosine A2A Receptor
Journal of Chemical Information and Modeling
48:350-363
DOI
|
Mochalkin, I.; Knafels, J. D. & Lightle, S.
(2008)
Crystal structure of LpxC from Pseudomonas aeruginosa complexed with the potent BB-78485 inhibitor
Protein Science
17:450-457
DOI
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Mochalkin, I.; Lightle, S.; Narasimhan, L.; Bornemeier, D.; Melnick, M.; VanderRoest, S. & McDowell, L.
(2008)
Structure of a small-molecule inhibitor complexed with GlmU from Haemophilus influenzae reveals an allosteric binding site
Protein Science
17:577-582
DOI
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Moreno-Diaz, H.; Villalobos-Molina, R.; Ortiz-Andrade, R.; Diaz-Coutino, D.; Medina-Franco, J.; Webster, S.; Binnie, M.; Estrada-Soto, S.; Ibarra-Barajas, M. & Leon-Rivera, I.
(2008)
Antidiabetic activity of N-(6-substituted-1,3-benzothiazol-2-yl)benzenesulfonamides
Bioorganic & Medicinal Chemistry Letters
18:2871-2877
Abstract
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Muller, H.; Pajeva, I.; Globisch, C. & Wiese, M.
(2008)
Functional assay and structure-activity relationships of new third-generation P-glycoprotein inhibitors
Bioorganic & Medicinal Chemistry
16:2448-2462
Abstract
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Nakatani, S.; Hidaka, K.; Ami, E.; Nakahara, K.; Sato, A.; Nguyen, J.; Hamada, Y.; Hori, Y.; Ohnishi, N.; Nagai, A.; Kimura, T.; Hayashi, Y. & Kiso, Y.
(2008)
Combination of Non-natural D-Amino Acid Derivatives and Allophenylnorstatine Dimethylthioproline Scaffold in HIV Protease Inhibitors Have High Efficacy in Mutant HIV
Journal of Medicinal Chemistry
51:2992-3004
DOI
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Neugebauer, R. C.; Uchiechowska, U.; Meier, R.; Hruby, H.; Valkov, V.; Verdin, E.; Sippl, W. & Jung, M.
(2008)
Structure-Activity Studies on Splitomicin Derivatives as Sirtuin Inhibitors and Computational Prediction of Binding Mode
Journal of Medicinal Chemistry
51:1203-1213
DOI
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Nigsch, F. & Mitchell, J. B. O.
(2008)
How To Winnow Actives from Inactives: Introducing Molecular Orthogonal Sparse Bigrams (MOSBs) and Multiclass Winnow
Journal of Chemical Information and Modeling
48:306-318
DOI
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Ogawa, H.; Nakano, M.; Watanabe, H.; Starikov, E.; Rothstein, S. & Tanaka, S.
(2008)
Molecular dynamics simulation study on the structural stabilities of polyglutamine peptides
Computational Biology and Chemistry
32:102-110
Abstract
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Pajula, K.; Lahtela-Kakkonen, M. & Korhonen, O.
(2008)
In silico screening of potential crystal growth inhibitors for the stabilization of amorphous structures
European Journal of Pharmaceutical Sciences
34:S40-S40
Abstract
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Peng, C.; Rushmore, T.; Crouch, G. & Jones, J.
(2008)
Modeling and synthesis of novel tight-binding inhibitors of cytochrome P450 2C9
Bioorganic & Medicinal Chemistry
16:4064-4074
DOI
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Radestock, S.; Weil, T. & Renner, S.
(2008)
Homology Model-Based Virtual Screening for GPCR Ligands Using Docking and Target-Biased Scoring
Journal of Chemical Information and Modeling
48:1104-1117
DOI
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Rohrer, S. G. & Baumann, K.
(2008)
Impact of Benchmark Data Set Topology on the Validation of Virtual Screening Methods: Exploration and Quantification by Spatial Statistics
Journal of Chemical Information and Modeling
48:704-718
DOI
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Romagnoli, R.; Baraldi, P.; Carrion, M.; Cara, C.; Cruz-Lopez, O.; Preti, D.; Tolomeo, M.; Grimaudo, S.; Cristina, A. & Zonta, N.
(2008)
Design, synthesis, and biological evaluation of thiophene analogues of chalcones
Bioorganic & Medicinal Chemistry
16:5367-5376
Abstract
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Romagnoli, R.; Baraldi, P. G.; Sarkar, T.; Carrion, M. D.; Cara, C. L.; Cruz-Lopez, O.; Preti, D.; Tabrizi, M. A.; Tolomeo, M.; Grimaudo, S.; Di Cristina, A.; Zonta, N.; Balzarini, J.; Brancale, A.; Hsieh, H. & Hamel, E.
(2008)
Synthesis and Biological Evaluation of 1-Methyl-2-(3',4',5'-trimethoxybenzoyl)-3-aminoindoles as a New Class of Antimitotic Agents and Tubulin Inhibitors
Journal of Medicinal Chemistry
51:1464-1468
DOI
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Sakiyama, Y.; Yuki, H.; Moriya, T.; Hattori, K.; Suzuki, M.; Shimada, K. & Honma, T.
(2008)
Predicting human liver microsomal stability with machine learning techniques.
Journal of Molecular Graphics and Modelling
26:907-15
DOI
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Salmaso, S.; Semenzato, A.; Bersani, S.; Mastrotto, F.; Scomparin, A. & Caliceti, P.
(2008)
Site-selective protein glycation and PEGylation
European Polymer Journal
44:1378-1389
Abstract
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Sasaki, S.; Nonaka, D.; Wariishi, H.; Tsutsumi, Y. & Kondo, R.
(2008)
Role of Tyr residues on the protein surface of cationic cell-wall-peroxidase (CWPO-C) from poplar: Potential oxidation sites for oxidative polymerization of lignin
Phytochemistry
69:348-355
DOI
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Schafer, S.; Saunders, L.; Eliseeva, E.; Velena, A.; Jung, M.; Schwienhorst, A.; Strasser, A.; Dickmanns, A.; Ficner, R. & Schlimme, S.
(2008)
Phenylalanine-containing hydroxamic acids as selective inhibitors of class IIb histone deacetylases (HDACs)
Bioorganic & Medicinal Chemistry
16:2011-2033
Abstract
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Smits, R. A.; Lim, H. D.; Hanzer, A.; Zuiderveld, O. P.; Guaita, E.; Adami, M.; Coruzzi, G.; Leurs, R. & de Esch, I. J. P.
(2008)
Fragment Based Design of New H4 Receptor-Ligands with Anti-inflammatory Properties in Vivo
Journal of Medicinal Chemistry
51:2457-2467
DOI
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Tan, K.; Duquette, M.; Liu, J.; Shanmugasundaram, K.; Joachimiak, A.; Gallagher, J. T.; Rigby, A. C.; Wang, J. & Lawler, J.
(2008)
Heparin-induced cis- and trans-Dimerization Modes of the Thrombospondin-1 N-terminal Domain
Journal of Biological Chemistry
283:3932-3941
DOI
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Thai, K. & Ecker, G.
(2008)
A binary QSAR model for classification of hERG potassium channel blockers
Bioorganic & Medicinal Chemistry
16:4107-4119
DOI
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Tikhonova, I. G.; Sum, C. S.; Neumann, S.; Engel, S.; Raaka, B. M.; Costanzi, S. & Gershengorn, M. C.
(2008)
Discovery of Novel Agonists and Antagonists of the Free Fatty Acid Receptor 1 (FFAR1) Using Virtual Screening
Journal of Medicinal Chemistry
51:625-633
DOI
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Tomoeda, M.; Yamada, S.; Shirai, H.; Ozawa, Y.; Yanagita, M. & Murakami, S.
(2008)
PLAP-1/asporin inhibits activation of BMP receptor via its leucine-rich repeat motif
Biochemical and Biophysical Research Communications
371:191-196
DOI
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Trowe, T.; Boukouvala, S.; Calkins, K.; Cutler, J.; Fong, R.; Funke, R.; Gendreau, S. B.; Kim, Y. D.; Miller, N.; Woolfrey, J. R.; Vysotskaia, V.; Yang, J. P.; Gerritsen, M. E.; Matthews, D. J.; Lamb, P. & Heuer, T. S.
(2008)
EXEL-7647 Inhibits Mutant Forms of ErbB2 Associated with Lapatinib Resistance and Neoplastic Transformation
Clin. Cancer Res.
14:2465-2475
DOI
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Tsunoyama, K.; Amini, A.; Sternberg, M. J. E. & Muggleton, S. H.
(2008)
Scaffold Hopping in Drug Discovery Using Inductive Logic Programming
Journal of Chemical Information and Modeling
48:949-957
DOI
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Vanejevs, M.; Jatzke, C.; Renner, S.; Müller, S.; Hechenberger, M.; Bauer, T.; Klochkova, A.; Pyatkin, I.; Kazyulkin, D.; Aksenova, E.; Shulepin, S.; Timonina, O.; Haasis, A.; Gutcaits, A.; Parsons, C. G.; Kauss, V. & Weil, T.
(2008)
Positive and Negative Modulation of Group I Metabotropic Glutamate Receptors
Journal of Medicinal Chemistry
51:634-647
DOI
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Vogt, M. & Bajorath, J.
(2008)
Bayesian Screening for Active Compounds in High-dimensional Chemical Spaces Combining Property Descriptors and Molecular Fingerprints
Chemical Biology & Drug Design
71:8-14
DOI
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Vogt, M. & Bajorath, J.
(2008)
Bayesian Similarity Searching in High-Dimensional Descriptor Spaces Combined with Kullback-Leibler Descriptor Divergence Analysis
Journal of Chemical Information and Modeling
48:247-255
DOI
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Wang, T. & Duan, Y.
(2008)
Binding modes of CCR5-targetting HIV entry inhibitors: Partial and full antagonists
Journal of Molecular Graphics and Modelling
26:1287-1295
Abstract
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Wang, X. S.; Tang, H.; Golbraikh, A. & Tropsha, A.
(2008)
Combinatorial QSAR Modeling of Specificity and Subtype Selectivity of Ligands Binding to Serotonin Receptors 5HT1E and 5HT1F
Journal of Chemical Information and Modeling
48:997-1013
DOI
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Webb, T. R.; Venegas, R. E.; Wang, J. & Deschenes, A.
(2008)
Generation of New Synthetic Scaffolds Using Framework Libraries Selected and Refined via Medicinal Chemist Synthetic Expertise
Journal of Chemical Information and Modeling
48:882-888
DOI
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Welsch, C.; Domingues, F. S.; Susser, S.; Antes, I.; Hartmann, C.; Mayr, G.; Schlicker, A.; Sarrazin, C.; Albrecht, M.; Zeuzem, S. & Lengauer, T.
(2008)
Molecular basis of telaprevir resistance due to V36 and T54 mutations in the NS3-4A protease of the hepatitis C virus
Genome Biology
9:R16-
DOI
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Williams, C. & Feher, M.
(2008)
The effect of numerical error on the reproducibility of molecular geometry optimizations
Journal of Computer-Aided Molecular Design
22:39-51
DOI
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Wolber, G.; Seidel, T.; Bendix, F. & Langer, T.
(2008)
Molecule-pharmacophore superpositioning and pattern matching in computational drug design
Drug Discovery Today
13:23-29
DOI
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Woo, J.; Howell, M. H. & von Arnim, A. G.
(2008)
Structure-function studies on the active site of the coelenterazine-dependent luciferase from Renilla
Protein Science
17:725-735
DOI
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Yoshikane, Y.; Yokochi, N.; Yamasaki, M.; Mizutani, K.; Ohnishi, K.; Mikami, B.; Hayashi, H. & Yagi, T.
(2008)
Crystal Structure of Pyridoxamine-Pyruvate Aminotransferase from Mesorhizobium loti MAFF303099
Journal of Biological Chemistry
283:1120-1127
DOI
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Zelina, S.; Sheen, C.; Radzio, J.; Mellors, J. W. & Sluis-Cremer, N.
(2008)
Mechanisms by Which the G333D Mutation in Human Immunodeficiency Virus Type 1 Reverse Transcriptase Facilitates Dual Resistance to Zidovudine and Lamivudine
Antimicrobial Agents and Chemotherapy
52:157-163
DOI
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Zhu, H.; Rusyn, I.; Richard, A. & Tropsha, A.
(2008)
Use of Cell Viability Assay Data Improves the Prediction Accuracy of Conventional Quantitative Structure-Activity Relationship Models of Animal Carcinogenicity
Environmental Health Perspectives
116:506-513
Abstract
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Zhu, H.; Tropsha, A.; Fourches, D.; Varnek, A.; Papa, E.; Gramatica, P.; Oberg, T.; Dao, P.; Cherkasov, A. & Tetko, I. V.
(2008)
Combinatorial QSAR Modeling of Chemical Toxicants Tested against Tetrahymena pyriformis
Journal of Chemical Information and Modeling
48:766-784
DOI
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