Chemical Computing Group - MOE Citations 2010

2010

Abadi, A.H.; Abouel-Ella, D.A.; Lehmann, J.; Tinsley, H.N.; Gary, B.D.; Piazza, G.A. & Abdel-Fattah, M.A.
Discovery of colon tumor cell growth inhibitory agents through a combinatorial approach.
Eur J Med Chem 45 (2010) 90–97 doi

Abdel-Aal, W.S.; Hassan, H.Y.; Aboul-Fadl, T. & Youssef, A.F.
Pharmacophoric model building for antitubercular activity of the individual Schiff bases of small combinatorial library.
Eur J Med Chem 45 (2010) 1098–1106 doi

Aboul-ela, F.
Strategies for the design of RNA-binding small molecules.
Future Med Chem 2 (2010) 93–119 doi

Aldrich, L.N.; Dawson, E.S. & Lindsley, C.W.
Evaluation of the biosynthetic proposal for the synthesis of marineosins A and B.
Org Lett 12 (2010) 1048–1051 doi

Aluvila, S.; Sun, J.; Harrison, D.H.T.; Walters, D.E. & Kaplan, R.S.
Inhibitors of the mitochondrial citrate transport protein: validation of the role of substrate binding residues and discovery of the first purely competitive inhibitor.
Mol Pharmacol 77 (2010) 26–34 doi

Amadio, D.; Fezza, F.; Catanzaro, G.; Incani, O.; van Zadelhoff, G.; Agrò, A.F. & Maccarrone, M.
Methylation and acetylation of 15-hydroxyanandamide modulate its interaction with the endocannabinoid system.
Biochemie (2010) doi

Archetti, F.; Giordani, I. & Vanneschi, L.
Genetic programming for QSAR investigation of docking energy.
Applied Soft Computing Journal 10 (2010) 170–182 doi

Armishaw, C.J.; Singh, N.; Medina-Franco, J.L.; Clark, R.J.; Scott, K.C.M.; Houghten, R.A. & Jensen, A.A.
A synthetic combinatorial strategy for developing α-conotoxin analogs as potent α7 nicotinic acetylcholine receptor antagonists.
J Biol Chem 285 (2010) 1809–1821 doi

Audie, J. & Boyd, C.
The synergistic use of computation, chemistry and biology to discover novel peptide-based drugs: the time is right.
Curr Pharm Des 16 (2010) 567–582 doi

Auld, D.S.; Lovell, S.; Thorne, N.; Lea, W.A.; Maloney, D.J.; Shen, M.; Rai, G.; Battaile, K.P.; Thomas, C.J.; Simeonov, A.; Hanzlik, R.P. & Inglese, J.
Molecular basis for the high-affinity binding and stabilization of firefly luciferase by PTC124.
Proc Natl Acad Sci USA (2010) doi

Ballester, P.J.; Westwood, I.; Laurieri, N.; Sim, E. & Richards, W.G.
Prospective virtual screening with Ultrafast Shape Recognition: the identification of novel inhibitors of arylamine N-acetyltransferases.
J R Soc Interface 7 (2010) 335–342 doi

Baqi, Y.; Lee, S.-Y.; Iqbal, J.; Ripphausen, P.; Lehr, A.; Scheiff, A.B.; Zimmermann, H.; Bajorath, J. & Müller, C.E.
Development of potent and selective inhibitors of ecto-5′-nucleotidase based on an anthraquinone scaffold.
J Med Chem (2010) doi

Bartolucci, C.; Haller, L.A.; Jordis, U.; Fels, G. & Lamba, D.
Probing Torpedo californica acetylcholinesterase catalytic gorge with two novel bis-functional galanthamine derivatives.
J Med Chem 53 (2010) 745–751 doi

Batista, J.; Friedrichson, T.; Schlechtingen, G.; Braxmeier, T.; Jennings, G. & Bajorath, J.
Computational screening for membrane-directed inhibitors of mast cell activation.
Eur J Med Chem (2010) doi

Batista, J.; Tan, L. & Bajorath, J.
Atom-centered interacting fragments and similarity search applications.
J Chem Inf Model 50 (2010) 79–86 doi

Bentzien, J.; Hickey, E.R.; Kemper, R.A.; Brewer, M.L.; Dyekjær, J.D.; East, S.P. & Whittaker, M.
An in silico method for predicting Ames activities of primary aromatic amines by calculating the stabilities of nitrenium ions.
J Chem Inf Model 50 (2010) 274–297 doi

Bessonov, K.; Bamm, V.V. & Harauz, G.
Misincorporation of the proline homologue Aze (azetidine-2-carboxylic acid) into recombinant myelin basic protein.
Phytochemistry (2010) doi

Bhutoria, S. & Ghoshal, N.
Deciphering ligand dependent degree of binding site closure and its implication in inhibitor design: a modeling study on human adenosine kinase.
J Mol Graph Model 28 (2010) 557–591 doi

Brahemi, G.; Burger, A.M.; Westwell, A.D. & Brancale, A.
Homology modelling of human E1 ubiquitin activating enzyme.
Lett Drug Des Discov 7 (2010) 57–62 doi

Cai, M.; Li, Z.; Fan, F.; Huang, Q.; Shao, X. & Song, G.
Design and synthesis of novel insecticides based on the serotonergic ligand 1-[(4-aminophenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine (PAPP).
J Agric Food Chem 58 (2010) 2624–2629 doi

Carolan, C.G.; Dillon, G.P.; Khan, D.; Ryder, S.A.; Gaynor, J.M.; Reidy, S.; Marquez, J.F.; Jones, M.; Holland, V. & Gilmer, J.F.
Isosorbide-2-benzyl carbamate-5-salicylate, a peripheral anionic site binding subnanomolar selective butyrylcholinesterase inhibitor.
J Med Chem 53 (2010) 1190–1199 doi

Chilin, A.; Conconi, M.T.; Marzaro, G.; Guiotto, A.; Urbani, L.; Tonus, F. & Parnigotto, P.
Exploring epidermal growth factor receptor (EGFR) inhibitor features: the role of fused dioxygenated rings on the quinazoline scaffold.
J Med Chem 53 (2010) 1862–1866 doi

Choi, S.; Reixach, N.; Connelly, S.; Johnson, S.M.; Wilson, I.A. & Kelly, J.W.
A substructure combination strategy to create potent and selective transthyretin kinetic stabilizers that prevent amyloidogenesis and cytotoxicity.
J Am Chem Soc 132 (2010) 1359–1370 doi

Choura, M.; Frikha, F.; Kharrat, N.; Aifa, S. & Rebaï, A.
Investigating the function of three non-synonymous SNPs in EGFR gene: structural modelling and association with breast cancer.
Protein J 29 (2010) 50–54 doi

Chu, M.L.-H.; Lang, Z.; Chavas, L.M.G.; Neres, J.; Fedorova, O.S.; Tabernero, L.; Cherry, M.; Williams, D.H.; Douglas, K.T. & Eyers, P.A.
Biophysical and X-ray crystallographic analysis of Mps1 kinase inhibitor complexes.
Biochemistry 49 (2010) 1689–1701 doi

Chung, W.K.; Hou, Y.; Holstein, M.; Freed, A.; Makhatadze, G.I. & Cramer, S.M.
Investigation of protein binding affinity in multimodal chromatographic systems using a homologous protein library.
J Chromatogr A 1217 (2010) 191–198 doi

Clark, A.M.
2D depiction of fragment hierarchies.
J Chem Inf Model 50 (2010) 37–46 doi

Connelly, S.; Choi, S.; Johnson, S.M.; Kelly, J.W. & Wilson, I.A.
Structure-based design of kinetic stabilizers that ameliorate the transthyretin amyloidoses.
Curr Opin Struct Biol 20 (2010) 54–62 doi

Dahlgren, M.K.; Zetterström, C.E.; Gylfe, Å.; Linusson, A. & Elofsson, M.
Statistical molecular design of a focused salicylidene acylhydrazide library and multivariate QSAR of inhibition of type III secretion in the gram-negative bacterium Yersinia.
Bioorg Med Chem (2010) doi

Dal Ben, D.; Antonini, I.; Buccioni, M.; Lambertucci, C.; Marucci, G.; Vittori, S.; Volpini, R. & Cristalli, G.
Molecular modeling studies on the human neuropeptide S receptor and its antagonists.
ChemMedChem 5 (2010) 371–383 doi

Das, S.; Krein, M.P. & Breneman, C.M.
Binding affinity prediction with property-encoded shape distribution signatures.
J Chem Inf Model 50 (2010) 298–308 doi

de Leva, M.; Filla, A.; Criscuolo, C.; Tessa, A.; Pappatà, S.; Quarantelli, M.; Bilo, L.; Peluso, S.; Antenora, A.; Longo, D.; Santorelli, F. & De Michele, G.
Complex phenotype in an Italian family with a novel mutation in SPG3A.
J Neurol (2010) doi

Deeth, R. & Diedrich, C.
Structural and mechanistic insights into the oxy form of tyrosinase from molecular dynamics simulations.
J Biol Inorg Chem 15 (2010) 117–129 doi

Derudas, M.; Brancale, A.; Naesens, L.; Neyts, J.; Balzarini, J. & McGuigan, C.
Application of the phosphoramidate ProTide approach to the antiviral drug ribavirin.
Bioorg Med Chem (2010) doi

Desriani; Ferri, S. & Sode, K.
Amino acid substitution at the substrate-binding subsite alters the specificity of the Phanerochaete chrysosporium cellobiose dehydrogenase.
Biochem Biophys Res Commun 391 (2010) 1246–1250 doi

Dong, X.; Ebalunode, J.O.; Cho, S.J. & Zheng, W.
A novel structure-based multimode QSAR method affords predictive models for phosphodiesterase inhibitors.
J Chem Inf Model 50 (2010) 240–250 doi

Drummond, M.L.; Wilson, A.K. & Cundari, T.R.
Toward greener carbon capture technologies: a pharmacophore-based approach to predict CO₂ binding sites in proteins.
Energy Fuels 24 (2010) 1464–1470 doi

Ehrman, T.M.; Barlow, D.J. & Hylands, P.J.
In silico search for multi-target anti-inflammatories in Chinese herbs and formulas.
Bioorg Med Chem (2010) doi

El-Deeb, I.M.; Bayoumi, S.M.; El-Sherbeny, M.A. & Abdel-Aziz, A.A.-M.
Synthesis and antitumor evaluation of novel cyclic arylsulfonylureas: ADME-T and pharmacophore prediction.
Eur J Med Chem (2010) doi

El-Kerdawy, M.M.; El-Bendary, E.R.; Abdel-Aziz, A.A.-M.; El-wasseef, D.R. & El-Aziz, N.I.A.
Synthesis and pharmacological evaluation of novel fused thiophene derivatives as 5-HT_2a receptor antagonists: molecular modeling study.
Eur J Med Chem (2010) doi

El-Sherbeny, M.A.; Abdel-Aziz, A.A.-M. & Ahmed, M.A.
Synthesis and antitumor evaluation of novel diarylsulfonylurea derivatives: molecular modeling applications.
Eur J Med Chem 45 (2010) 689–697 doi

Ewing, T. & Feher, M.
Forecasting CYP2D6 and CYP3A4 risk with a global/local fusion model of CYP450 inhibition.
Molecular Informatics 29 (2010) 127–141 doi

Fan, F.; Cheng, J.; Li, Z.; Xu, X. & Qian, X.
Novel dimer based descriptors with solvational computation for QSAR study of oxadiazoylbenzoyl-ureas as novel insect-growth regulators.
J Comput Chem 31 (2010) 586–591 doi

Fattouch, S.; Raboudi-Fattouch, F.; Ponce, J.V.G.; Forment, J.V.; Lukovic, D.; Marzouki, N. & Vidal, D.R.
Concentration dependent effects of commonly used pesticides on activation versus inhibition of the quince (Cydonia oblonga) polyphenol oxidase.
Food Chem Toxicol 48 (2010) 957–963 doi

Franchini, S.; Prandi, A.; Sorbi, C.; Tait, A.; Baraldi, A.; Angeli, P.; Buccioni, M.; Cilia, A.; Poggesi, E.; Fossa, P. & Brasili, L.
Discovery of a new series of 5-HT_1A receptor agonists.
Bioorg Med Chem Lett 20 (2010) 2017–2020 doi

Frid, A.A. & Matthews, E.J.
Prediction of drug-related cardiac adverse effects in humans: B: Use of QSAR programs for early detection of drug-induced cardiac toxicities.
Regul Toxicol Pharmacol 56 (2010) 276–289 doi

Friddle, R.W.; Weaver, M.L.; Qiu, S.R.; Wierzbicki, A.; Casey, W.H. & De Yoreo, J.J.
Subnanometer atomic force microscopy of peptide–mineral interactions links clustering and competition to acceleration and catastrophe.
Proc Natl Acad Sci USA 107 (2010) 11–15 doi

Gangjee, A.; Lin, X.; Biondo, L.R. & Queener, S.F.
CoMFA analysis of tgDHFR and rlDHFR based on antifolates with 6-5 fused ring system using the all-orientation search (AOS) routine and a modified cross-validated r²-guided region selection (q²-GRS) routine and its initial application.
Bioorg Med Chem 18 (2010) 1684–1701 doi

Gangjee, A.; Zaware, N.; Raghavan, S.; Ihnat, M.; Shenoy, S. & Kisliuk, R.L.
Single agents with designed combination chemotherapy potential: synthesis and evaluation of substituted pyrimido[4,5-b]indoles as receptor tyrosine kinase and thymidylate synthase inhibitors and as antitumor agents.
J Med Chem 53 (2010) 1563–1578 doi

Gao, J. & Li, Z.
Uncover the conserved property underlying sequence-distant and structure-similar proteins.
Biopolymers 93 (2010) 340–347 doi

Gatanaga, H.; Ode, H.; Hachiya, A.; Hayashida, T.; Sato, H. & Oka, S.
Combination of V106I and V179D polymorphic mutations in human immunodeficiency virus type 1 reverse transcriptase confers resistance to efavirenz and nevirapine but not to etravirine.
Antimicrob Agents Chemother (2010) doi

Gatanaga, H.; Ode, H.; Hachiya, A.; Hayashida, T.; Sato, H.; Takiguchi, M. & Oka, S.
Impact of human leukocyte antigen-B*51-restricted cytotoxic T-lymphocyte pressure on mutation patterns of nonnucleoside reverse transcriptase inhibitor resistance.
AIDS 24 (2010) F15–F24 doi

Geissler, T.; Brandt, W.; Porzel, A.; Schlenzig, D.; Kehlen, A.; Wessjohann, L. & Arnold, N.
Acetylcholinesterase inhibitors from the toadstool Cortinarius infractus.
Bioorg Med Chem (2010) doi

Geldenhuys, W.J.; Funk, M.O.; Barnes, K.F. & Carroll, R.T.
Structure-based design of a thiazolidinedione which targets the mitochondrial protein mitoNEET.
Bioorg Med Chem Lett 20 (2010) 819–823 doi

Geldenhuys, W.J. & Nakamura, H.
3D-QSAR and docking studies on transforming growth factor (TGF)-β receptor 1 antagonists.
Bioorg Med Chem Lett 20 (2010) 1918–1923 doi

Geppert, H.; Vogt, M. & Bajorath, J.
Current trends in ligand-based virtual screening: molecular representations, data mining methods, new application areas, and performance evaluation.
J Chem Inf Model 50 (2010) 205–216 doi

Gupta, N.; Lee, F.S. & Farinas, E.T.
Laboratory evolution of laccase for substrate specificity.
J Mol Catal B: Enzym 62 (2010) 230–234 doi

Hartl, M.; Mitterstiller, A.-M.; Valovka, T.; Breuker, K.; Hobmayer, B. & Bister, K.
Stem cell-specific activation of an ancestral myc protooncogene with conserved basic functions in the early metazoan Hydra.
Proc Natl Acad Sci USA 107 (2010) 4051–4056 doi

Hoeglund, A.B.; Bostic, H.E.; Howard, A.L.; Wanjala, I.W.; Best, M.D.; Baker, D.L. & Parrill, A.L.
Optimization of a pipemidic acid autotaxin inhibitor.
J Med Chem 53 (2010) 1056–1066 doi

Howarth, D.L.; Hagey, L.R.; Law, S.H.W.; Ai, N.; Krasowski, M.D.; Ekins, S.; Moore, J.T.; Kollitz, E.M.; Hinton, D.E. & Kullman, S.W.
Two farnesoid X receptor alpha isoforms in Japanese medaka (Oryzias latipes) are differentially activated in vitro.
Aquatic Toxicology (2010) doi

Huber, K.; Schemies, J.; Uciechowska, U.; Wagner, J.M.; Rumpf, T.; Lewrick, F.; Süss, R.; Sippl, W.; Jung, M. & Bracher, F.
Novel 3-arylideneindolin-2-ones as inhibitors of NAD+-dependent histone deacetylases (sirtuins).
J Med Chem 53 (2010) 1383–1386 doi

Ilg, T.; Schmalz, S.; Werr, M. & Cramer, J.
Acetylcholinesterases of the cat flea Ctenocephalides felis: identification of two distinct genes and biochemical characterization of recombinant and in vivo enzyme activities.
Insect Biochem Mol Biol 40 (2010) 153–164 doi

Indarte, M.; Liu, Y.; Madura, J.D. & Surratt, C.K.
Receptor-based discovery of a plasmalemmal monoamine transporter inhibitor via high-throughput docking and pharmacophore modeling.
ACS Chem Neurosci (2010) doi

Ito, F.; Usui, K.; Kawahara, D.; Suenaga, A.; Maki, T.; Kidoaki, S.; Suzuki, H.; Taiji, M.; Itoh, M.; Hayashizaki, Y. & Matsuda, T.
Reversible hydrogel formation driven by protein–peptide-specific interaction and chondrocyte entrapment.
Biomaterials 31 (2010) 58–66 doi

Izumikawa, M.; Hashimoto, J.; Hirokawa, T.; Sugimoto, S.; Kato, T.; Takagi, M. & Shin-ya, K.
JBIR-22, an inhibitor for protein–protein interaction of the homodimer of proteasome assembly factor 3.
J Nat Prod (2010) doi

Jäger, N.; Wisniewska, J.M.; Hiss, J.A.; Freier, A.; Losch, F.O.; Walden, P.; Wrede, P. & Schneider, G.
Attractors in sequence space: agent-based exploration of MHC I binding peptides.
Molecular Informatics 29 (2010) 65–74 doi

Kasai, N.; Ikushiro, S.; Hirosue, S.; Arisawa, A.; Ichinose, H.; Uchida, Y.; Wariishi, H.; Ohta, M. & Sakaki, T.
Atypical kinetics of cytochromes P450 catalyzing 3′-hydroxylation of flavone from the white-rot fungus Phanerochaete chrysosporium.
J Biochem 147 (2010) 117–125 doi

Käsnänen, H.; Myllymäki, M.J.; Minkkilä, A.; Kataja, A.O.; Saario, S.M.; Nevalainen, T.; Koskinen, A.M.P. & Poso, A.
3-heterocycle-phenyl N-alkylcarbamates as FAAH inhibitors: design, synthesis and 3D-QSAR studies.
ChemMedChem 5 (2010) 213–231 doi

Katafuchi, A.; Sassa, A.; Niimi, N.; Gruz, P.; Fujimoto, H.; Masutani, C.; Hanaoka, F.; Ohta, T. & Nohmi, T.
Critical amino acids in human DNA polymerases η and κ involved in erroneous incorporation of oxidized nucleotides.
Nucleic Acids Res 38 (2010) 859–867 doi

Kaur, S.; Shivange, A. & Roy, N.
Structural analysis of trypanosomal sirtuin: an insight for selective drug design.
Mol Divers 14 (2010) 169–178 doi

Kaushik, D.; Costache, A.D. & Michniak-Kohn, B.
Percutaneous penetration modifiers and formulation effects.
Int J Pharm 386 (2010) 42–51 doi

Kenski, D.M.; Cooper, A.J.; Li, J.J.; Willingham, A.T.; Haringsma, H.J.; Young, T.A.; Kuklin, N.A.; Jones, J.J.; Cancilla, M.T.; McMasters, D.R.; Mathur, M.; Sachs, A.B. & Flanagan, W.M.
Analysis of acyclic nucleoside modifications in siRNAs finds sensitivity at position 1 that is restored by 5ʹ-terminal phosphorylation both in vitro and in vivo.
Nucleic Acids Res 38 (2010) 660–671 doi

Kramer, C.; Beck, B. & Clark, T.
Insolubility classification with accurate prediction probabilities using a metaclassifier.
J Chem Inf Model (2010) doi

Kramer, C.; Beck, B. & Clark, T.
A surface-integral model for log P_OW.
J Chem Inf Model (2010) doi

Kuck, D.; Singh, N.; Lyko, F. & Medina-Franco, J.L.
Novel and selective DNA methyltransferase inhibitors: docking-based virtual screening and experimental evaluation.
Bioorg Med Chem 18 (2010) 822–829 doi

Kuhn, B.; Mohr, P. & Stahl, M.
Intramolecular hydrogen bonding in medicinal chemistry.
J Med Chem (2010) doi

Kumar, A.; Imran Siddiqi, M. & Miertus, S.
New molecular scaffolds for the design of Mycobacterium tuberculosis type II dehydroquinase inhibitors identified using ligand and receptor based virtual screening.
J Mol Model 16 (2010) 693–712 doi

Larroque-Lombard, A.-L.; Todorova, M.; Golabi, N.; Williams, C. & Jean-Claude, B.J.
Synthesis and uptake of fluorescence-labeled combi-molecules by P-glycoprotein-proficient and -deficient uterine sarcoma cells MES-SA and MES-SA/DX5.
J Med Chem (2010) doi

Leach, A.R.; Gillet, V.J.; Lewis, R.A. & Taylor, R.
Three-dimensional pharmacophore methods in drug discovery.
J Med Chem 53 (2010) 539–558 doi

Lebois, E.P.; Bridges, T.M.; Lewis, L.M.; Dawson, E.S.; Kane, A.S.; Xiang, Z.; Jadhav, S.B.; Yin, H.; Kennedy, J.P.; Meiler, J.; Niswender, C.M.; Jones, C.K.; Conn, P.J.; Weaver, C.D. & Lindsley, C.W.
Discovery and characterization of novel subtype-selective allosteric agonists for the investigation of M₁ receptor function in the central nervous system.
ACS Chem Neurosci 1 (2010) 104–121 doi

Lemoine, R.C.; Petersen, A.C.; Setti, L.; Baldinger, T.; Wanner, J.; Jekle, A.; Heilek, G.; deRosier, A.; Ji, C. & Rotstein, D.M.
Evaluation of a 3-amino-8-azabicyclo[3.2.1]octane replacement in the CCR5 antagonist maraviroc.
Bioorg Med Chem Lett 20 (2010) 1674–1676 doi

Lemoine, R.C.; Petersen, A.C.; Setti, L.; Chen, L.; Wanner, J.; Jekle, A.; Heilek, G.; deRosier, A.; Ji, C. & Rotstein, D.M.
Evaluation of a 4-aminopiperidine replacement in several series of CCR5 antagonists.
Bioorg Med Chem Lett 20 (2010) 830–1833 doi

Lesuisse, D.; Tiraboschi, G.; Krick, A.; Dutruc-Rosset, G.; Babin, D.; Halley, F.; Châtreau, F.; Lachaud, S.; Chevalier, A.; Quarteronet, D.; Burgevin, M.-C.; Amara, C.; Bertrand, P. & Rooney, T.
Design of potent and selective GSK3ß inhibitors with acceptable safety profile and pharmacokinetics.
Bioorg Med Chem Lett (2010) doi

Leuner, K.; Heiser, J.H.; Derksen, S.; Mladenov, M.I.; Fehske, C.J.; Schubert, R.; Gollasch, M.; Schneider, G.; Harteneck, C.; Chatterjee, S.S. & Müller, W.E.
Simple 2,4-diacylphloroglucinols as classic transient receptor potential-6 activators—identification of a novel pharmacophore.
Mol Pharmacol 77 (2010) 368–377 doi

Lim, H.D.; de Graaf, C.; Jiang, W.; Sadek, P.; McGovern, P.M.; Istyastono, E.P.; Bakker, R.A.; de Esch, I.J.P.; Thurmond, R.L. & Leurs, R.
Molecular determinants of ligand binding to H₄R species variants.
Mol Pharmacol (2010) doi

Liou, G.-Y.; Zhang, H.; Miller, E.; Seibold, S.A.; Chen, W. & Gallo, K.A.
Induced, selective proteolysis of MLK3 negatively regulates MLK3-JNK signaling.
Biochemical J (2010) doi

Lisurek, M.; Rupp, B.; Wichard, J.; Neuenschwander, M.; von Kries, J.; Frank, R.; Rademann, J. & Kühne, R.
Design of chemical libraries with potentially bioactive molecules applying a maximum common substructure concept.
Mol Divers (2010) doi

Lolli, M.L.; Rolando, B.; Tosco, P.; Chaurasia, S.; Di Stilo, A.; Lazzarato, L.; Gorassini, E.; Ferracini, R.; Oliaro-Bosso, S.; Fruttero, R. & Gasco, A.
Synthesis and preliminary pharmacological characterization of a new class of nitrogen containing bisphosphonates (N-BPs).
Bioorg Med Chem (2010) doi

Lounkine, E.; Wawer, M.; Wassermann, A.M. & Bajorath, J.
SARANEA: a freely available program to mine structure−activity and structure−selectivity relationship information in compound data sets.
J Chem Inf Model 50 (2010) 68–78 doi

Luo, Y.; Egwolf, B.; Walters, D.E. & Roux, B.
Ion selectivity of α-hemolysin with a β-cyclodextrin adapter. I. Single ion potential of mean force and diffusion coefficient.
J Phys Chem B 114 (2010) 952–958 doi

Machonkin, T.; Holland, P.; Smith, K.; Liberman, J.; Dinescu, A.; Cundari, T. & Rocks, S.
Determination of the active site of Sphingobium chlorophenolicum 2,6-dichlorohydroquinone dioxygenase (PcpA).
J Biol Inorg Chem 15 (2010) 291–301 doi

Malo, M.; Brive, L.; Luthman, K. & Svensson, P.
Selective pharmacophore models of dopamine D₁ and D₂ full agonists based on extended pharmacophore features.
ChemMedChem 5 (2010) 232–246 doi

Manavalan, B.; Murugapiran, S.K.; Lee, G. & Choi, S.
Molecular modeling of the reductase domain to elucidate the reaction mechanism of reduction of peptidyl thioester into its corresponding alcohol in non-ribosomal peptide synthetases.
BMC Struct Biol 10 (2010) 1 doi

Mattei, P.; Boehringer, M.; Giorgio, P.; Fischer, H.; Hennig, M.; Huwyler, J.; Koçer, B.; Kuhn, B.; Loeffler, B.M.; MacDonald, A.; Narquizian, R.; Rauber, E.; Sebokova, E. & Sprecher, U.
Discovery of carmegliptin: a potent and long-acting dipeptidyl peptidase IV inhibitor for the treatment of type 2 diabetes.
Bioorg Med Chem Lett 20 (2010) 1109–1113 doi

Mazur, P.; Magdziarz, T.; Bak, A.; Chilmonczyk, Z.; Kasprzycka-Guttman, T.; Misiewicz-Krzemińska, I.; Skupińska, K. & Polanski, J.
Does molecular docking reveal alternative chemopreventive mechanism of activation of oxidoreductase by sulforaphane isothiocyanates?
J Mol Model (2010) doi

Mehellou, Y.; Valente, R.; Mottram, H.; Walsby, E.; Mills, K.I.; Balzarini, J. & McGuigan, C.
Phosphoramidates of 2'-β-D-arabinouridine (AraU) as phosphate prodrugs; design, synthesis, in vitro activity and metabolism.
Bioorg Med Chem (2010) doi

Meis, S.; Hamacher, A.; Hongwiset, D.; Marzian, C.; Wiese, M.; Eckstein, N.; Royer, H.-D.; Communi, D.; Boeynaems, J.-M.; Hausmann, R.; Schmalzing, G. & Kassack, M.U.
NF546 [4,4′-(carbonylbis(imino-3,1-phenylene-carbonylimino-3,1(4-methyl-phenylene)-carbonylimino))-bis(1,3-xylene-α,α′-diphosphonic acid) tetrasodium salt] is a non-nucleotide P2Y₁₁ agonist and stimulates release of IL-8 from human monocyte-derived dendritic cells.
J Pharmacol Exp Ther 332 (2010) 238–247 doi

Michielan, L.; Pireddu, L.; Floris, M. & Moro, S.
Support vector machine (SVM) as alternative tool to assign acute aquatic toxicity warning labels to chemicals.
Molecular Informatics 29 (2010) 51–64 doi

Nathwani, S.-M.; Butler, S.; Fayne, D.; McGovern, N.; Sarkadi, B.; Meegan, M.; Lloyd, D.; Campiani, G.; Lawler, M.; Williams, D. & Zisterer, D.
Novel microtubule-targeting agents, pyrrolo-1,5-benzoxazepines, induce apoptosis in multi-drug-resistant cancer cells.
Cancer Chemother Pharmacol (2010) doi

Nourry, A.; Zambon, A.; Davies, L.; Niculescu-Duvaz, I.; Dijkstra, H.P.; Ménard, D.; Gaulon, C.; Niculescu-Duvaz, D.; Suijkerbuijk, B.M.J.M.; Friedlos, F.; Manne, H.A.; Kirk, R.; Whittaker, S.; Marais, R. & Springer, C.J.
BRAF inhibitors based on an imidazo[4,5]pyridin-2-one scaffold and a meta substituted middle ring.
J Med Chem (2010) doi

Okamoto, M.; Takayama, K.; Shimizu, T.; Muroya, A. & Furuya, T.
Structure-activity relationship of novel DAPK inhibitors identified by structure-based virtual screening.
Bioorg Med Chem (2010) doi

Pagano, M.A.; Marin, O.; Cozza, G.; Sarno, S.; Meggio, F.; Treharne, K.J.; Mehta, A. & Pinna, L.A.
CFTR fragments with the F508 deletion exert a dual allosteric control over the master kinase CK2.
Biochemical J 426 (2010) 19–29 doi

Pastorin, G.; Paoletta, S.; Corradino, M.; Cateni, F.; Cacciari, B.; Klotz, K.-N.; Gao, Z.-G.; Jacobson, K.A.; Spalluto, G. & Moro, S.
Synthesis and pharmacological characterization of a new series of 5,7-disubstituted-[1,2,4]triazolo 1,5-a[1,3,5]triazine derivatives as adenosine receptor antagonists: a preliminary inspection of ligand-receptor recognition process.
Bioorg Med Chem (2010) doi

Podvinec, M.; Lim, S.P.; Schmidt, T.; Scarsi, M.; Wen, D.; Sonntag, L.-S.; Sanschagrin, P.; Shenkin, P.S. & Schwede, T.
Novel inhibitors of dengue virus methyltransferase: discovery by in vitro-driven virtual screening on a desktop computer grid.
J Med Chem 53 (2010) 1483–1495 doi

Pretto, D.I.; Tsutakawa, S.; Brosey, C.A.; Castillo, A.; Chagot, M.-E.; Smith, J.A.; Tainer, J.A. & Chazin, W.J.
Structural dynamics and ssDNA binding activity of the three N-terminal domains of the large subunit of Replication Protein A from small angle X-ray scattering.
Biochemistry (2010) doi

Rai, B.K.; Tawa, G.J.; Katz, A.H. & Humblet, C.
Modeling G protein-coupled receptors for structure-based drug discovery using low-frequency normal modes for refinement of homology models: application to H3 antagonists.
Proteins 78 (2010) 457–473 doi

Rännar, S. & Andersson, P.L.
A novel approach using hierarchical clustering to select industrial chemicals for environmental impact assessment.
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Rayan, A.; Marcus, D. & Goldblum, A.
Predicting oral druglikeness by iterative stochastic elimination.
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Total synthesis and evaluation of C26-hydroxyepothilone D derivatives for photoaffinity labeling of β-tubulin.
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Rodgers, A.D.; Zhu, H.; Fourches, D.; Rusyn, I. & Tropsha, A.
Modeling liver-related adverse effects of drugs using k nearest neighbor quantitative structure−activity relationship method.
Chem Res Toxicol (2010) doi

Rodríguez-Mata, M.; García-Urdiales, E.; Gotor-Fernández, V. & Gotor, V.
Stereoselective chemoenzymatic preparation of beta-amino esters: molecular modelling considerations in lipase-mediated processes and application to the synthesis of (S)-dapoxetine.
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Synthesis, biological evaluation, and molecular modeling of 1-benzyl-1H-imidazoles as selective inhibitors of aldosterone synthase (CYP11B2).
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Rörsch, F.; Wobst, I.; Zettl, H.; Schubert-Zsilavecz, M.; Grösch, S.; Geisslinger, G.; Schneider, G. & Proschak, E.
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Sharma, B.; Pilania, P.; Sarbhai, K.; Singh, P. & Prabhakar, Y.
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Shi, L.; Wheeler, J.C.; Sweet, R.W.; Lu, J.; Luo, J.; Tornetta, M.; Whitaker, B.; Reddy, R.; Brittingham, R.; Borozdina, L.; Chen, Q.; Amegadzie, B.; Knight, D.M.; Almagro, J.C. & Tsui, P.
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Sridhar, J.; Jin, P.; Liu, J.; Foroozesh, M. & Stevens, C.L.K.
In silico studies of polyaromatic hydrocarbon inhibitors of cytochrome P450 enzymes 1A1, 1A2, 2A6, and 2B1.
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Stjernschantz, E.; Reinen, J.; Meinl, W.; George, B.J.; Glatt, H.; Vermeulen, N.P. & Oostenbrink, C.
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Stumpfe, D.; Sisay, M.T.; Frizler, M.; Vogt, I.; Gütschow, M. & Bajorath, J.
Inhibitors of cathepsins K and S identified using the dynaMAD virtual screening algorithm.
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Sun, R.; Zheng, H.; Fang, Z. & Yao, W.
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Takayama, T.; Umemiya, H.; Amada, H.; Yabuuchi, T.; Koami, T.; Shiozawa, F.; Oka, Y.; Takaoka, A.; Yamaguchi, A.; Endo, M. & Sato, M.
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A comparative study of flavonoid analogues on streptozotocin-nicotinamide induced diabetic rats: quercetin as a potential antidiabetic agent acting via 11[β]-hydroxysteroid dehydrogenase type 1 inhibition.
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Vilar, S.; Karpiak, J. & Costanzi, S.
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Weidlich, I.E.; Dexheimer, T.; Marchand, C.; Antony, S.; Pommier, Y. & Nicklaus, M.C.
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Westrich, L.; Gil-Mast, S.; Kortagere, S. & Kuzhikandathil, E.
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Wood, R.L.; Young-Dixon, B.J.; Roy, A.; Gay, B.C.; Johnson, R.L. & Amin, E.A.
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Yamamoto, D.; Takai, S.; Hirahara, I. & Kusano, E.
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Yaqub, T.; Tikhonova, I.G.; Lättig, J.; Magnan, R.; Laval, M.; Escrieut, C.; Boulègue, C.; Hewage, C. & Fourmy, D.
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Yokoyama, M.; Mori, H. & Sato, H.
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2,4,6-Trisubstituted triazines as protein A mimetics for the treatment of autoimmune diseases.
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Zeng, X.; Yin, B.; Hu, Z.; Liao, C.; Liu, J.; Li, S.; Li, Z.; Nicklaus, M.C.; Zhou, G. & Jiang, S.
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Zhang, P.; Zheng, Y.; Shi, J.; Zhang, Y.; Liu, S.; Liu, Y. & Zheng, D.
Targeting a novel N-terminal epitope of death receptor 5 triggers tumor cell death.
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Zhou, Z.; Wang, Y. & Bryant, S.H.
QSAR models for predicting cathepsin B inhibition by small molecules: continuous and binary QSAR models to classify cathepsin B inhibition activities of small molecules.
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Zhu, H.-J.; Appel, D.I.; Peterson, Y.K.; Wang, Z. & Markowitz, J.S.
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