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2009
Abdel-Megeed, A.M.; Abdel-Rahman, H.M.; Alkaraman, G.-E.S. & El-Gendy, M.A.
Design, Synthesis and Molecular Modeling Study of Acylated 1,2,4-Triazole-3-Acetates with Potential Anti-Inflammatory Activity
European Journal of Medicinal Chemistry
44
(2009)
117–123
doi
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Adebiyi, A.P.; Adebiyi, A.O.; Yamashita, J.; Ogawa, T. & Muramoto, K.
Purification and Characterization of Antioxidative Peptides Derived from Rice Bran Protein Hydrolysate
European Food Research and Technology
228
(2009)
553–563
doi
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Al-Obaid, A.M.; Abdel-Hamide, S.G.; El-Kashef, H.A.; Abdel-Aziz, A.A.M.; El-Azab, A.S.; Al-Khamees, H.A. & El-Subbagh, H.I.
Substituted quinazolines, part 3. Synthesis, in vitro antitumor activity and molecular modeling study of certain 2-thieno-4(3H)-quinazolinone analogs
European Journal of Medicinal Chemistry
44
(2009)
2379–2391
doi
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Appiah-Opong, R.; Commandeur, J.N.M.; Istyastono, E.; Bogaards, J.J. & Vermeulen, N.P.E.
Inhibition of Human Glutathione S-Transferases by Curcumin and Analogues
Xenobiotica
39
(2009)
302–311
doi
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Arrault, A.; Rocchi, S.; Picard, F.; Maurois, P.; Pirotte, B. & Vamecq, J.
A Short Series of Antidiabetic Sulfonylureas Exhibit Multiple Ligand PPARγ-binding Patterns
Biomedicine & Pharmacotherapy
63
(2009)
56–62
doi
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Ballester, P.J.; Finn, P.W. & Richards, W.G.
Ultrafast Shape Recognition: Evaluating a New Ligand-Based Virtual Screening Technology
Journal of Molecular Graphics and Modelling
27
(2009)
836–845
doi
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Barchéchath, S.; Williams, C.I.; Saade, K.; Lauwagie, S. & Jean-Claude, B.
Rational Design of Multitargeted Tyrosine Kinase Inhibitors: A Novel Approach
Chemical Biology & Drug Design
73
(2009)
380–387
doi
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Bunch, L.; Gefflaut, T.; Alaux, S.; Sagot, E.; Nielsen, B. & Pickering, D.S.
Pharmacological characterization of (4R)-alkyl glutamate analogues at the ionotropic glutamate receptors—Focus on subtypes iGlu5–7
European Journal of Pharmacology
609
(2009)
1–4
doi
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Butler, K.T.; Luque, F.J. & Barril, X.
Toward Accurate Relative Energy Predictions of the Bioactive Conformation of Drugs
Journal of Computational Chemistry
30
(2009)
601–610
doi
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Carrascal, N. & Rizzo, R.C.
Calculation of Binding Free Energies for Non-Zinc Chelating Pyrimidine Dicarboxamide Inhibitors with MMP-13
Bioorganic & Medicinal Chemistry Letters
19
(2009)
47–50
doi
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Catana, C.
Simple Idea to Generate Fragment and Pharmacophore Descriptors and Their Implications in Chemical Informatics
Journal of Chemical Information and Modeling
49
(2009)
543–548
doi
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Cee, V.J.; Cheng, A.C.; Romero, K.; Bellon, S.; Mohr, C.; Whittington, D.A.; Bak, A.; Bready, J.; Caenepeel, S.; Coxon, A.; Deak, H.L.; Fretland, J.; Gu, Y.; Hodous, B.L.; Huang, X.; Kim, J.L.; Lin, J.; Long, A.M.; Nguyen, H.; Olivieri, P.R.; Patel, V.F.; Wang, L.; Zhoud, Y.; Hughes, P. & Geuns-Meyer, S.
Pyridyl-pyrimidine Benzimidazole Derivatives as Potent, Selective, and Orally Bioavailable Inhibitors of Tie-2 Kinase
Bioorganic & Medicinal Chemistry Letters
19
(2009)
424–427
doi
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Chegaev, K.; Cena, C.; Giorgis, M.; Rolando, B.; Tosco, P.; Bertinaria, M.; Fruttero, R.; Carrupt, P.-A. & Gasco, A.
Edaravone Derivatives Containing NO-Donor Functions
Journal of Medicinal Chemistry
52
(2009)
574–578
doi
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Chen, Z.; Wen, F.; Sun, N. & Zhao, H.
Directed Evolution of Homing Endonuclease I-SceI with Altered Sequence Specificity
Protein Engineering, Design and Selection
22
(2009)
249–256
doi
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Cichero, E.; Casolino, C.; Menozzi, G.; Mosti, L. & Fossa, P.
Exploring the QSAR of Pyrazolo [3,4-b] Pyridine, Pyrazolo [3,4-b] Pyridone and Pyrazolo [3,4-b] Pyrimidine Derivatives as Antagonists for A1 Adenosine Receptor
QSAR & Combinatorial Science
28
(2009)
426–435
doi
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Cichero, E.; Cesarini, S.; Fossa, P.; Spallarossa, A. & Mosti, L.
Thiocarbamates as non-nucleoside HIV-1 reverse transcriptase inhibitors: Docking-based CoMFA and CoMSIA analyses
European Journal of Medicinal Chemistry
44
(2009)
2059–2070
doi
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Clark, A.M. & Labute, P.
Detection and Assignment of Common Scaffolds in Project Databases of Lead Molecules
Journal of Medicinal Chemistry
52
(2009)
469–483
doi
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Colotta, V.; Lenzi, O.; Catarzi, D.; Varano, F.; Filacchioni, G.; Martini, C.; Trincavelli, L.; Ciampi, O.; Pugliese, A.M.; Traini, C.; Pedata, F.; Morizzo, E. & Moro, S.
Pyrido[2,3-e]-1,2,4-triazolo[4,3-a]pyrazin-1-one as a New Scaffold To Develop Potent and Selective Human A3 Adenosine Receptor Antagonists. Synthesis, Pharmacological Evaluation, and Ligand–Receptor Modeling Studies
Journal of Medicinal Chemistry
52
(2009)
2407–2419
doi
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Cummings, C.G.; Ross, N.T.; Katt, W.P. & Hamilton, A.D.
Synthesis and Biological Evaluation of a 5-6-5 Imidazole-Phenyl-Thiazole Based α-Helix Mimetic
Organic Letters
11
(2009)
25–28
doi
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Deeth, R.J.; Anastasi, A.; Diedrich, C. & Randell, K.
Molecular Modelling for Transition Metal Complexes: Dealing with d-Electron Effects
Coordination Chemistry Reviews
253
(2009)
795–816
doi
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Delp, S.A.; Munro-Leighton, C.; Khosla, C.; Templeton, J.L.; Alsop, N.M.; Gunnoe, T.B. & Cundari, T.R.
Combined Experimental and Computational Study of W(II), Ru(II), Pt(IV) and Cu(I) Amine and Amido Complexes Using 15N NMR Spectroscopy
Journal of Organometallic Chemistry
694
(2009)
1549–1556
doi
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den Hollander, A.; McGee, T.L.; Ziviello, C.; Banfi, S.; Dryja, T.P.; Gonzalez-Fernandez, F.; Ghosh, D. & Berson, E.
A Homozygous Missense Mutation in the IRBP Gene (RBP3) Associated with Autosomal Recessive Retinitis Pigmentosa
Investigative Ophthalmology & Visual Science
50
(2009)
1864–1872
doi
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Deshpande, S.; Solomon, V.R.; Katti, S.B. & Prabhakar, Y.
Topological Descriptors in Modelling Antimalarial Activity: N1-(7-chloro-4-quinolyl)-1,4-bis (3-aminopropyl) Piperazine as Prototype
Journal of Enzyme Inhibition and Medicinal Chemistry
24
(2009)
94–104
doi
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Elsässer, B.; Valiev, M. & Weare, J.H.
A Dianionic Phosphorane Intermediate and Transition States in an Associative AN+DN Mechanism for the RibonucleaseA Hydrolysis Reaction
Journal of the American Chemical Society
131
(2009)
3869–3871
doi
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Enomoto, H.; Morikawa, Y.; Miyake, Y.; Tsuji, F.; Mizuchi, M.; Suhara, H.; Fujimura, K.; Horiuchi, M. & Ban, M.
Synthesis and Biological Evaluation of N-Mercaptoacylcysteine Derivatives as Leukotriene A4 Hydrolase Inhibitors
Bioorganic & Medicinal Chemistry Letters
19
(2009)
442–446
doi
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Ermondi, G.; Cravotto, G. & Balliano, G.
Umbelliferone aminoalkyl derivatives as inhibitors of human oxidosqualene-lanosterol cyclase
Journal of Enzyme Inhibition and Medicinal Chemistry
24
(2009)
589–598
doi
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Erős, D.; Őrfi, L.; Csuka, I.; Kéri, G. & Hrabák, A.
Binding Specificity of the L-Arginine Transport Systems in Mouse Macrophages and Human Cells Overexpressing the Cationic Amino Acid Transporter hCAT-1
Amino Acids
36
(2009)
483–492
doi
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Fjell, C.D.; Jenssen, H.; Hilpert, K.; Cheung, W.A.; Panté, N.; Hancock, R.E.W. & Cherkasov, A.
Identification of Novel Antibacterial Peptides by Chemoinformatics and Machine Learning
Journal of Medicinal Chemistry
52
(2009)
2006–2015
doi
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Francalanci, F.; Avolio, M.; De Luca, E.; Longo, D.; Menchise, V.; Guazzi, P.; Sgrň, F.; Marino, M.; Goitre, L.; Balzac, F.; Trabalzini, L. & Retta, S.F.
Structural and Functional Differences between KRIT1A and KRIT1B Isoforms: A Framework for Understanding CCM Pathogenesis
Experimental Cell Research
315
(2009)
285–303
doi
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Ghosh, D.; Griswold, J.; Erman, M. & Pangborn, W.
Structural Basis for Androgen Specificity and Oestrogen Synthesis in Human Aromatase
Nature
457
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219–223
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Gleeson, M.P. & Gleeson, D.
QM/MM Calculations in Drug Discovery: A Useful Method for Studying Binding Phenomena?
Journal of Chemical Information and Modeling
49
(2009)
670–677
doi
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Gooptu, B.; Miranda, E.; Nobeli, I.; Mallya, M.; Purkiss, A.; Leigh Brown, S.C.; Summers, C.; Phillips, R.L.; Lomas, D.A. & Barrett, T.E.
Crystallographic and Cellular Characterisation of Two Mechanisms Stabilising the Native Fold of α1-Antitrypsin: Implications for Disease and Drug Design
Journal of Molecular Biology
387
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857–868
doi
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Green, R.C.E.; Thumser, A.E.; Povey, D.; Saldanha, J.W.; Potter, B.S.; Palmer, R.A. & Howlin, B.J.
A Comparative Study of the Single Crystal X-ray Determination and Molecular Modelling of the Binding of Oligomycin to ATP Synthase
Computational Biology and Chemistry
(2009)
doi
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Grycova, L.; Sklenovsky, P.; Lansky, Z.; Janovska, M.; Otyepka, M.; Amler, E.; Teisinger, J. & Kubala, M.
ATP and magnesium drive conformational changes of the Na+/K--ATPase cytoplasmic headpiece
Biochimica et Biophysica Acta - Biomembranes
1788
(2009)
1081–1091
doi
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Guo, H.; Gorin, A. & Guo, H.
A peptide-linkage deletion procedure for estimate of energetic contributions of individual peptide groups in a complex environment: Application to parallel β-Sheets
Interdisciplinary Sciences: Computational Life Sciences
1
(2009)
12–20
doi
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Hähnke, V.; Hofmann, B.; Grgat, T.; Proschak, E.; Steinhilber, D. & Schneider, G.
PhAST: Pharmacophore Alignment Search Tool
Journal of Computational Chemistry
30
(2009)
761–771
doi
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Harada, M.; Murakami, H.; Okawa, A.; Okimoto, N.; Hiraoka, S.; Nakahara, T.; Akasaka, R.; Shiraishi, Y.; Futatsugi, N.; Mizutani-Koseki, Y.; Kuroiwa, A.; Shirouzu, M.; Yokoyama, S.; Taiji, M.; Iseki, S.; Ornitz, D.M. & Koseki, H.
FGF9 Monomer–Dimer Equilibrium Regulates Extracellular Matrix Affinity and Tissue Diffusion
Nature Genetics
41
(2009)
289–298
doi
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Hecht, D. & Fogel, G.B.
A Novel In Silico Approach to Drug Discovery via Computational Intelligence
Journal of Chemical Information and Modeling
49
(2009)
1105–1121
doi
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Heinke, R.; Spannhoff, A.; Meier, R.; Trojer, P.; Bauer, I.; Jung, M. & Sippl, W.
Virtual Screening and Biological Characterization of Novel Histone Arginine Methyltransferase PRMT1 Inhibitors
ChemMedChem
4
(2009)
69–77
doi
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Hödl, C.; Raunegger, K.; Strommer, R.; Ecker, G.F.; Kunert, O.; Sturm, S.; Seger, C.; Haslinger, E.; Steiner, R.; Strauss, W.S.L. & Schramm, H.-W.
Syntheses and Antigestagenic Activity of Mifepristone Derivatives
Journal of Medicinal Chemistry
52
(2009)
1268–1274
doi
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Huang, Y.-m. & Bystroff, C.
Complementation and Reconstitution of Fluorescence from Circularly Permuted and Truncated Green Fluorescent Protein
Biochemistry
48
(2009)
929–940
doi
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Imai, Y.N.; Ryu, S. & Oiki, S.
Docking Model of Drug Binding to the Human Ether-à-go-go Potassium Channel Guided by Tandem Dimer Mutant Patch-Clamp Data: A Synergic Approach
Journal of Medicinal Chemistry
52
(2009)
1630–1638
doi
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Islam, K.M.D.; Dilcher, M.; Thurow, C.; Vock, C.; Krimmelbein, I.K.; Tietze, L.F.; Gonzalez, V.; Zhao, H. & Gatz, C.
Directed Evolution of Estrogen Receptor Proteins with Altered Ligand-binding Specificities
Protein Engineering, Design and Selection
22
(2009)
45–52
doi
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Jackson, T.A.; Robertson, V.; Imberty, A. & Auzanneau, F.I.
The flexibility of the LeaLex Tumor Associated Antigen central fragment studied by systematic and stochastic searches as well as dynamic simulations
Bioorganic & Medicinal Chemistry
17
(2009)
1514–1526
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Johnson, S.M.; Connelly, S.; Wilson, I.A. & Kelly, J.W.
Toward Optimization of the Second Aryl Substructure Common to Transthyretin Amyloidogenesis Inhibitors Using Biochemical and Structural Studies
Journal of Medicinal Chemistry
52
(2009)
1115–1125
doi
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Kato-Takagaki, K.; Mizukoshi, Y.; Yoshizawa, Y.; Akazawa, D.; Torii, Y.; Ono, K.; Tanimura, R.; Shimada, I. & Takahashi, H.
Structural and Interaction Analysis of Glycoprotein VI-binding Peptide Selected from Phage Display Library
Journal of Biological Chemistry
284
(2009)
10720–10727
doi
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Kawashima, T.; Bao, Y.C.; Minoshima, Y.; Nomura, Y.; Hatori, T.; Hori, T.; Fukagawa, T.; Fukada, T.; Takahashi, N.; Nosaka, T.; Inoue, M.; Sato, T.; Kukimoto-Niino, M.; Shirouzu, M.; Yokoyama, S. & Kitamura, T.
A Rac GTPase activating protein MgcRacGAP is an NLS-containing nuclear chaperone in the activation of STAT transcription factors
Molecular and Cellular Biology
29
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1796–1813
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Koba, H.; Okuda, K.; Watanabe, H.; Tagami, J. & Senpuku, H.
Role of lysine in interaction between surface protein peptides of Streptococcus gordonii and agglutinin peptide
Oral Microbiology and Immunology
24
(2009)
162–169
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Koeberle, A.; Siemoneit, U.; Northoff, H.; Hofmann, B.; Schneider, G. & Werz, O.
MK-886, an inhibitor of the 5-lipoxygenase-activating protein, inhibits cyclooxygenase-1 activity and suppresses platelet aggregation
European Journal of Pharmacology
608
(2009)
804–890
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Kortagere, S.; Krasowski, M.D. & Ekins, S.
The importance of discerning shape in molecular pharmacology
Trends in Pharmacological Sciences
30
(2009)
138–147
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Krasowski, M.D.; Siam, M.G.; Iyer, M.; Pizon, A.F.; Giannoutsos, S. & Ekins, S.
Chemoinformatic Methods for Predicting Interference in Drug of Abuse/Toxicology Immnoassays
Clinical Chemistry
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doi
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Kularatne, S.A.; Zhou, Z.; Yang, J.; Post, C.B. & Low, P.S.
Design, Synthesis, and Pre-clinical Evaluation of Prostate-Specific Membrane Antigen (PSMA)-Targeted 99mTc-Radioimaging Agents
Molecular Pharmaceutics
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doi
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La Motta, C.; Sartini, S.; Mugnaini, L.; Salerno, S.; Simorini, F.; Taliani, S.; Marini, A.M.; Da Settimo, F.; Lavecchia, A.; Novellino, E.; Antonioli, L.; Fornai, M.; Blandizzi, C. & Del Tacca, M.
Exploiting the Pyrazolo[3,4-d]pyrimidin-4-one Ring System as a Useful Template To Obtain Potent Adenosine Deaminase Inhibitors
Journal of Medicinal Chemistry
52
(2009)
1681–1692
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Lambertucci, C.; Antonini, I.; Buccioni, M.; Ben, D.D.; Kachare, D.D.; Volpini, R.; Klotz, K.-N. & Cristalli, G.
8-Bromo-9-alkyl adenine derivatives as tools for developing new adenosine A2A and A2B receptors ligands
Bioorganic & Medicinal Chemistry
17
(2009)
2812–2822
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Lebsack, A.D.; Branstetter, B.J.; Hack, M.D.; Xiao, W.; Peterson, M.L.; Nasser, N.; Maher, M.P.; Ao, H.; Bhattacharya, A.; Kansagara, M.; Scott, B.P.; Luo, L.; Rynberg, R.; Rizzolio, M.; Chaplana, S.R.; Wickenden, A.D. & Breitenbucher, J.G.
Identification and Synthesis of 2,7-diamino-thiazolo [5,4-d] Pyrimidine Derivatives as TRPV1 Antagonists
Bioorganic & Medicinal Chemistry Letters
19
(2009)
40–46
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Lehto, P.; Aaltonen, J.; Tenho, M.; Rantanen, J.; Hirvonen, J.; Tanninen, V.P. & Peltonen, L.
Solvent-Mediated Solid Phase Transformations of Carbamazepine: Effects of Simulated Intestinal Fluid and Fasted State Simulated Intestinal Fluid
Journal of Pharmaceutical Sciences
98
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Lin, Y.S.; Yasuda, K.; Assem, M.; Cline, C.; Barber, J.; Li, C.-W.; Kholodovych, V.; Ai, N.; Chen, J.D.; Welsh, W.J.; Sean Ekins & Schuetz, E.G.
The Major Human PXR Splice Variant, PXR.2, Exhibits Significantly Diminished Ligand-activated Transcriptional Regulation
Drug Metabolism and Disposition
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Lounkine, E. & Bajorath, J.
Topological Fragment Index for the Analysis of Molecular Substructures and Their Topological Environment in Active Compounds
Journal of Chemical Information and Modeling
49
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Maeda, M.H. & Kinoshita, K.
Development of New Indices to Evaluate Protein-Protein Interfaces: Assembling Space Volume, Assembling Space Distance, and Global Shape Descriptor
Journal of Molecular Graphics and Modelling
27
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Markt, P.; Feldmann, C.; Rollinger, J.M.; Raduner, S.; Schuster, D.; Kirchmair, J.; Distinto, S.; Spitzer, G.M.; Wolber, G.; Laggner, C.; Altmann, K.-H.; Langer, T. & Gertsch, J.
Discovery of Novel CB2 Receptor Ligands by a Pharmacophore-Based Virtual Screening Workflow
Journal of Medicinal Chemistry
52
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369–378
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Marx, I.E.; DiMauro, E.F.; Cheng, A.; Emkey, R.; Hitchcock, S.A.; Huang, L.; Huang, M.Y.; Human, J.; Lee, J.H.; Li, X.; Martin, M.W.; White, R.D.; Fremeau Jr., R.T. & Patel, V.F.
Discovery of α-amidosulfones as Potent and Selective Agonists of CB2: Synthesis, SAR, and Pharmacokinetic Properties
Bioorganic & Medicinal Chemistry Letters
19
(2009)
31–35
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Masciocchi, J.; Frau, G.; Fanton, M.; Sturlese, M.; Floris, M.; Pireddu, L.; Palla, P.; Cedrati, F.; Rodriguez-Tomé, P. & Moro, S.
MMsINC: A Large-scale Chemoinformatics Database
Nucleic Acids Research
37
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Matthews, L.; Berry, A.; Tersigni, M.; D'Acquisto, F.; Ianaro, A. & Ray, D.
Thiazolidinediones Are Partial Agonists for the Glucocorticoid Receptor
Endocrinology
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McGuigan, C.; Bidet, O.; Derudas, M.; Andrei, G.; Snoeck, R. & Balzarini, J.
Alkenyl substituted bicyclic nucleoside analogues retain nanomolar potency against Varicella Zoster Virus
Bioorganic & Medicinal Chemistry
17
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Medina-Franco, J.L.; Martínez-Mayorga, K.; Bender, A.; Marín, R.M.; Giulianotti, M.A.; Pinilla, C. & Houghten, R.A.
Characterization of Activity Landscapes Using 2D and 3D Similarity Methods: Consensus Activity Cliffs
Journal of Chemical Information and Modeling
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Miao, L. & Schulten, K.
Transport-Related Structures and Processes of the Nuclear Pore Complex Studied through Molecular Dynamics
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Miller, J.R.; Dunham, S.; Mochalkin, I.; Banotai, C.; Bowman, M.; Buist, S.; Dunkle, B.; Hanna, D.; Harwood, H.J.; Huband, M.D.; Karnovsky, A.; Kuhn, M.; Limberakis, C.; Liu, J.Y.; Mehrens, S.; Mueller, W.T.; Narasimhan, L.; Ogden, A.; Ohren, J.; Prasad, J.V.N.V.; Shelly, J.A.; Skerlos, L.; Sulavik, M.; Thomas, V.H.; VanderRoest, S.; Wang, L.; Wang, Z.; Whitton, A.; Zhu, T. & Stover, C.K.
A Class of Selective Antibacterials Derived From a Protein Kinase Inhibitor Pharmacophore
Proceedings of the National Academy of Sciences U.S.A.
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Mitchell, W.L.; Giblin, G.M.P.; Naylor, A.; Eatherton, A.J.; Slingsby, B.P.; Rawlings, A.D.; Jandu, K.S.; Haslam, C.P.; Brown, A.J.; Goldsmith, P.; Clayton, N.M.; Wilson, A.W.; Chessell, I.P.; Green, R.H.; Whittington, A.R. & Wall, I.D.
Pyridine-3-carboxamides as Novel CB2 Agonists for Analgesia
Bioorganic & Medicinal Chemistry Letters
19
(2009)
259–263
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Miyamoto, S.; Kawai, A.; Higuchi, S.; Nishi, Y.; Tanimoto, T.; Uekaji, Y.; Nakata, D.; Fukumi, H. & Terao, K.
Structural Studies of Coenzyme Q10 Inclusion Complex with γ-cyclodextrin Using Chemical Analyses and Molecular Modeling
Chem-Bio Informatics Journal
9
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Mulakala, C. & Kaznessis, Y.N.
Path-Integral Method for Predicting Relative Binding Affinities of Protein–Ligand Complexes
Journal of the American Chemical Society
131
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Neres, J.; Brewer, M.L.; Ratier, L.; Botti, H.; Buschiazzo, A.; Edwards, P.N.; Mortenson, P.N.; Charlton, M.H.; Alzari, P.M.; Frasch, A.C.; Bryce, R.A. & Douglas, K.T.
Discovery of Novel Inhibitors of Trypanosoma cruzi trans-sialidase from in silico Screening
Bioorganic & Medicinal Chemistry Letters
19
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589–596
doi
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Niimi, N.; Sassa, A.; Katafuchi, A.; Grúz, P.; Fujimoto, H.; Bonala, R.-R.; Johnson, F.; Ohta, T. & Nohmi, T.
The Steric Gate Amino Acid Tyrosine 112 Is Required for Efficient Mismatched-Primer Extension by Human DNA Polymerase κ
Biochemistry
(2009)
doi
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Okada, Y.; Murayama, N.; Yanagida, C.; Shimizu, M.; Guengerich, F.P. & Yamazaki, H.
Drug Interactions of Thalidomide with Midazolam and Cyclosporine A: Heterotropic Cooperativity of Human Cytochrome P450 3A5
Drug Metabolism and Disposition
37
(2009)
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Okano, M.; Mito, J.; Maruyama, Y.; Masuda, H.; Niwa, T.; Nakagawa, S.; Nakamura, Y. & Matsuura, A.
Discovery and structure-activity relationships of 4-aminoquinazoline derivatives, a novel class of opioid receptor like-1 (ORL1) antagonists
Bioorganic & Medicinal Chemistry
17
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Okazaki, S.; Suzuki, A.; Mizushima, T.; Kawano, T.; Komeda, H.; Asano, Y. & Yamane, T.
The Novel Structure of a Pyridoxal 5′-Phosphate-Dependent Fold-Type I Racemase, α-Amino-ε-caprolactam Racemase from Achromobacter obae
Biochemistry
48
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941–950
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Oyarzabal, J.; Howe, T.; Alcazar, J.; Andrés, J.I.; Alvarez, R.M.; Dautzenberg, F.; Iturrino, L.; Martínez, S. & Van der Linden, I.
Novel Approach for Chemotype Hopping Based on Annotated Databases of Chemically Feasible Fragments and a Prospective Case Study: New Melanin Concentrating Hormone Antagonists
Journal of Medicinal Chemistry
52
(2009)
2076–2089
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Ozaki, M. & Seto, T.
Noble Gas Anesthetics and Immobilizers Show Different Binding Distributions to KcsA Channel
Biophysical Journal
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Pabuwal, V. & Li, Z.
Comparative analysis of the packing topology of structurally important residues in helical membrane and soluble proteins
Protein Engineering, Design and Selection
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Pautus, S.; Aboraia, A.S.; Bassett, C.E.; Brancale, A.; Coogan, M.P. & Simons, C.
Design and synthesis of substituted imidazole and triazole N-phenylbenzo [d] oxazolamine inhibitors of retinoic acid metabolizing enzyme CYP26
Journal of Enzyme Inhibition and Medicinal Chemistry
24
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487–498
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Peach, M.L.; Tan, N.; Choyke, S.J.; Giubellino, A.; Athauda, G.; Burke, T.R.; Nicklaus, M.C. & Bottaro, D.P.
Directed Discovery of Agents Targeting the Met Tyrosine Kinase Domain by Virtual Screening
Journal of Medicinal Chemistry
52
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943–951
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Pedras, B.; Oliveira, E.; Santos, H.; Rodríguez, L.; Crehuet, R.; Avilés, T.; Capelo, J.L. & Lodeiro, C.
A new tripodal poly-imine indole-containing ligand: Synthesis, complexation, spectroscopic and theoretical studies
Inorganica Chimica Acta
362
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2627–2635
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Pellegrino, S.; Clerici, F.; Contini, A.; Leone, S.; Pilati, T. & Gelmi, M.L.
Chemoselective asymmetric synthesis of C-3a-(3-hydroxypropyl)-tetrahydropyrrolo[2,3-b]indole and C-4a-(2-aminoethyl)-tetrahydropyrano[2,3-b]indole derivatives
Tetrahedron
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Pérez-Nueno, V.I.; Pettersson, S.; Ritchie, D.W.; Borrell, J.I. & Teixidó, J.
Discovery of Novel HIV Entry Inhibitors for the CXCR4 Receptor by Prospective Virtual Screening
Journal of Chemical Information and Modeling
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810–823
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Pérez-Nueno, V.I.; Rabal, O.; Borrell, J.I. & Teixidó, J.
APIF: A New Interaction Fingerprint Based on Atom Pairs and Its Application to Virtual Screening
Journal of Chemical Information and Modeling
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Pérez-Toledo, K.; Rojas-Meza, A.P.; Mancio-Silva, L.; Hernández-Cuevas, N.A.; Delgadillo, D.M.; Vargas, M.; Martínez-Calvillo, S.; Scherf, A. & Hernandez-Rivas, R.
Plasmodium falciparum heterochromatin protein 1 binds to tri-methylated histone 3 lysine 9 and is linked to mutually exclusive expression of var genes
Nucleic Acids Research
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Piscitelli, F.; Coluccia, A.; Brancale, A.; La Regina, G.; Sansone, A.; Giordano, C.; Balzarini, J.; Maga, G.; Zanoli, S.; Samuele, A.; Cirilli, R.; La Torre, F.; Lavecchia, A.; Novellino, E. & Silvestri, R.
Indolylarylsulfones Bearing Natural and Unnatural Amino Acids. Discovery of Potent Inhibitors of HIV-1 Non-Nucleoside Wild Type and Resistant Mutant Strains Reverse Transcriptase and Coxsackie B4 Virus
Journal of Medicinal Chemistry
52
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1922–1934
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Rupp, M.; Schneider, P. & Schneider, G.
Distance Phenomena in High-Dimensional Chemical Descriptor Spaces: Consequences for Similarity-Based Approaches
Journal of Computational Chemistry
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doi
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Sabbaghian, M.; Ebrahim-Habibi, A. & Nemat-Gorgani, M.
Thermal aggregation of a model allosteric protein in different conformational states
International Journal of Biological Macromolecules
44
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156–162
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Sapino, S.; Carlotti, M.; Caron, G.; Ugazio, E. & Cavalli, R.
In silico design, photostability and biological properties of the complex resveratrol/hydroxypropyl-β-cyclodextrin
Journal of Inclusion Phenomena and Macrocyclic Chemistry
63
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Shadnia, H.; Wright, J.S. & Anderson, J.M.
Interaction Force Diagrams: New Insight into Ligand-Receptor Binding
Journal of Computer-Aided Molecular Design
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Shakesby, A.J.; Wallace, I.S.; Isaacs, H.V.; Pritchard, J.; Roberts, D.M. & Douglas, A.E.
A water-specific aquaporin involved in aphid osmoregulation
Insect Biochemistry and Molecular Biology
1
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1–10
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Singh, N.; Guha, R.; Giulianotti, M.A.; Pinilla, C.; Houghten, R.A. & Medina-Franco, J.L.
Chemoinformatic Analysis of Combinatorial Libraries, Drugs, Natural Products, and Molecular Libraries Small Molecule Repository
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49
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1010–1024
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Spies, M.A.; Reese, J.G.; Dodd, D.; Pankow, K.L.; Blanke, S.R. & Baudry, J.
Determinants of Catalytic Power and Ligand Binding in Glutamate Racemase
Journal of the American Chemical Society
131
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5274–5284
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Suenaga, A.; Hatakeyama, M.; Kiyatkin, A.; Radhakrishnan, R.; Taiji, M. & Kholodenko, B.
Molecular Dynamics Simulations Reveal that Tyr-317 Phosphorylation Reduces Shc Binding Affinity for Phosphotyrosyl Residues of Epidermal Growth Factor Receptor
Biophysical Journal
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2278–2288
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Tagami, A.; Ishibashi, N.; Kato, D.; Taguchi, N.; Mochizuki, Y.; Watanabe, H.; Ito, M. & Tanaka, S.
Ab initio quantum-chemical study on emission spectra of bioluminescent luciferases by fragment molecular orbital method
Chemical Physics Letters
472
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118–123
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Taguchi, N.; Mochizuki, Y.; Nakano, T.; Amari, S.; Fukuzawa, K.; Ishikawa, T.; Sakurai, M. & Tanaka, S.
Fragment Molecular Orbital Calculations on Red Fluorescent Proteins (DsRed and mFruits)
The Journal of Physical Chemistry B
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Thiry, A.; Ledecq, M.; Cecchi, A.; Frederick, R.; Dogné, J.M.; Supuran, C.T.; Wouters, J. & Masereel, B.
Ligand-based and structure-based virtual screening to identify carbonic anhydrase IX inhibitors
Bioorganic & Medicinal Chemistry
17
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553–557
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Thorsteinson, N.; Ban, F.; Santos-Filho, O.; Tabaei, S.M.H.; Miguel-Queralt, S.; Underhill, C.; Cherkasov, A. & Hammond, G.L.
In Silico Identification of Anthropogenic Chemicals As Ligands of Zebrafish Sex Hormone Binding Globulin
Toxicology and Applied Pharmacology
234
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Topiol, S. & Sabio, M.
X-ray structure breakthroughs in the GPCR transmembrane region
Biochemical Pharmacology
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Tosco, P.; Ahring, P.K.; Dyhring, T.; Peters, D.; Harpsøe, K.; Liljefors, T. & Balle, T.
Complementary Three-Dimensional Quantitative Structure–Activity Relationship Modeling of Binding Affinity and Functional Potency: A Study on α4β2 Nicotinic Ligands
Journal of Medicinal Chemistry
52
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2311–2316
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Tran, T.D.; Park, H.; Kim, H.P.; Ecker, G.F. & Thai, K.M.
Inhibitory activity of prostaglandin E2 production by the synthetic 2'-hydroxychalcone analogues: Synthesis and SAR study
Bioorganic & Medicinal Chemistry Letters
19
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1650–1653
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Tresadern, G.; Bemporad, D. & Howe, T.
A comparison of ligand based virtual screening methods and application to corticotropin releasing factor 1 receptor
Journal of Molecular Graphics and Modelling
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Ulens, C.; Akdemir, A.; Jongejan, A.; van Elk, R.; Bertrand, S.; Perrakis, A.; Leurs, R.; Smit, A.B.; Sixma, T.K.; Bertrand, D. & de Esch, I.J.P.
Use of Acetylcholine Binding Protein in the Search for Novel α7 Nicotinic Receptor Ligands. In Silico Docking, Pharmacological Screening, and X-ray Analysis
Journal of Medicinal Chemistry
52
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2372–2383
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Vanlaer, S.; Voet, A.; Gielens, C.; De Maeyer, M. & Compernolle, F.
Bridged 5,6,7,8-Tetrahydro-1,6-naphthyridines, Analogues of Huperzine A: Synthesis, Modelling Studies and Evaluation as Inhibitors of Acetylcholinesterase
European Journal of Organic Chemistry
5
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643–654
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Vasanthanathan, P.; Hritz, J.; Taboureau, O.; Olsen, L.; Jørgensen, F.S.; Vermeulen, N.P.E. & Oostenbrink, C.
Virtual Screening and Prediction of Site of Metabolism for Cytochrome P450 1A2 Ligands
Journal of Chemical Information and Modeling
49
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Vasanthanathan, P.; Taboureau, O.; Oostenbrink, C.; Vermeulen, N.P.E.; Olsen, L. & Jørgensen, F.S.
Classification of Cytochrome P450 1A2 Inhibitors and Non-Inhibitors by Machine Learning Techniques
Drug Metabolism and Disposition
37
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Wassermann, A.M.; Geppert, H. & Bajorath, J.
Searching for Target-Selective Compounds Using Different Combinations of Multiclass Support Vector Machine Ranking Methods, Kernel Functions, and Fingerprint Descriptors
Journal of Chemical Information and Modeling
49
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Watanabe, H.; Matsumaru, H.; Ooishi, A.; Feng, Y.; Odahara, T.; Suto, K. & Honda, S.
Optimizing pH-response of affinity between protein G and IgG Fc: How electrostatic modulations affect protein-protein interactions
Journal of Biological Chemistry
284
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Watanabe, T.; Arisawa, M.; Narusuye, K.; Alam, M.S.; Yamamoto, K.; Mitomi, M.; Ozoe, Y. & Nishida, A.
Alantrypinone and its derivatives: Synthesis and antagonist activity toward insect GABA receptors
Bioorganic & Medicinal Chemistry
17
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94–110
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Wawer, M.; Peltason, L. & Bajorath, J.
Elucidation of Structure—Activity Relationship Pathways in Biological Screening Data
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52
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Weill, N. & Rognan, D.
Development and Validation of a Novel Protein–Ligand Fingerprint To Mine Chemogenomic Space: Application to G Protein-Coupled Receptors and Their Ligands
Journal of Chemical Information and Modeling
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Wichapong, K.; Lindner, M.; Pianwanit, S.; Kokpol, S. & Sippl, W.
Receptor-based 3D-QSAR studies of checkpoint Wee1 kinase inhibitors
European Journal of Medicinal Chemistry
44
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1383–1395
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Williamson, D.S.; Borgognoni, J.; Clay, A.; Daniels, Z.; Dokurno, P.; Drysdale, M.J.; Foloppe, N.; Francis, G.L.; Graham, C.J.; Howes, R.; Macias, A.T.; Murray, J.B.; Parsons, R.; Shaw, T.; Surgenor, A.E.; Terry, L.; Wang, Y.; Wood, M. & Massey, A.J.
Novel Adenosine-Derived Inhibitors of 70 kDa Heat Shock Protein, Discovered Through Structure-Based Design
Journal of Medicinal Chemistry
52
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1510–1513
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Zhang, Y.; Cao, R.; Yin, F.; Hudock, M.P.; Guo, R.-T.; Krysiak, K.; Mukherjee, S.; Gao, Y.-G.; Robinson, H.; Song, Y.; No, J.H.; Bergan, K.; Leon, A.; Cass, L.; Goddard, A.; Chang, T.-K.; Lin, F.-Y.; Van Beek, E.; Papapoulos, S.; Wang, A.H.-J.; Kubo, T.; Ochi, M.; Mukkamala, D. & Oldfield, E.
Lipophilic Bisphosphonates as Dual Farnesyl/Geranylgeranyl Diphosphate Synthase Inhibitors: An X-ray and NMR Investigation
Journal of the American Chemical Society
131
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5153–5162
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