Pure and Applied Chemistry

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• Vuorinen Anna, Nashev Lyubomir G., Odermatt Alex, Rollinger Judith M., Schuster Daniela: Pharmacophore Model Refinement for 11β-Hydroxysteroid Dehydrogenase Inhibitors: Search for Modulators of Intracellular Glucocorticoid Concentrations. Mol. Inf. 2014, 33, 15. <http://dx.doi.org/10.1002/minf.201300063>
• Frimayanti Neni, Lee Vannajan Sanghiran, Zain Sharifuddin M., Wahab Habibah A., Abd. Rahman Noorsaadah: 2D, 3D-QSAR, and pharmacophore studies on thiazolidine-4-carboxylic acid derivatives as neuraminidase inhibitors in H3N2 influenza virus. Med Chem Res 2014, 23, 1447. <http://dx.doi.org/10.1007/s00044-013-0750-x>
• Shao Mingfeng, Yuan Yiming, Yu Kun, Lei Kai, Zhu Guonian, Chen Lijuan, Xiang Mingli: Discovery and identification of PIM-1 kinase inhibitors through a hybrid screening approach. Mol Divers 2014. <http://dx.doi.org/10.1007/s11030-014-9504-z>
• Green Benedict T., Lee Stephen T., Welch Kevin D., Panter Kip E.: Plant alkaloids that cause developmental defects through the disruption of cholinergic neurotransmission. Birth Defect Res C 2013, 99, 235. <http://dx.doi.org/10.1002/bdrc.21049>
• Saleh Gabriele, Soave Raffaella, Lo Presti Leonardo, Destro Riccardo: Progress in the Understanding of the Key Pharmacophoric Features of the Antimalarial Drug Dihydroartemisinin: An Experimental and Theoretical Charge Density Study. Chem. Eur. J. 2013, 19, 3490. <http://dx.doi.org/10.1002/chem.201202486>
• Hähnke Volker, Rupp Matthias, Hartmann Alexander K., Schneider Gisbert: Pharmacophore Alignment Search Tool (PhAST): Significance Assessment of Chemical Similarity. Mol. Inf. 2013, 32, 625. <http://dx.doi.org/10.1002/minf.201300021>
• Vuorinen Anna, Odermatt Alex, Schuster Daniela: In silico methods in the discovery of endocrine disrupting chemicals. The Journal of Steroid Biochemistry and Molecular Biology 2013, 137, 18. <http://dx.doi.org/10.1016/j.jsbmb.2013.04.009>
• Costa E.A., Lino R.C., Gomes M.N., Nascimento M.V.M., Florentino I.F., Galdino P.M., Andrade C.H., Rezende K.R., Magalhães L.O., Menegatti R.: Anti-inflammatory and antinociceptive activities of LQFM002 — A 4-nerolidylcatechol derivative. Life Sciences 2013, 92, 237. <http://dx.doi.org/10.1016/j.lfs.2012.12.003>
• Roland Wibke S. U., van Buren Leo, Gruppen Harry, Driesse Marianne, Gouka Robin J., Smit Gerrit, Vincken Jean-Paul: Bitter Taste Receptor Activation by Flavonoids and Isoflavonoids: Modeled Structural Requirements for Activation of hTAS2R14 and hTAS2R39. J. Agric. Food Chem. 2013, 61, 10454. <http://dx.doi.org/10.1021/jf403387p>
• Roth Bryan L.: Impossible or Merely Difficult? Two Grand Challenges from a Biologist’s Perspective. ACS Med. Chem. Lett. 2013, 4, 316. <http://dx.doi.org/10.1021/ml4000386>
• Lino Roberta Campos, Martins Fabiula Ines, Florentino Iziara Ferreira, Nascimento Marcus Vinicius Mariano, Galdino Pablinny Moreira, Andrade Carolina H., Rezende Kênnia Rocha, Menegatti Ricardo, Costa Elson Alves: Anti-inflammatory effect of (E)-4-(3,7-dimethylocta-2,6-dienylamino)phenol, a new derivative of 4-nerolidylcatechol. Journal of Pharmacy and Pharmacology 2013, 65, 133. <http://dx.doi.org/10.1111/j.2042-7158.2012.01582.x>
• Buckle Derek R., Erhardt Paul W., Ganellin C. Robin, Kobayashi Toshi, Perun Thomas J., Proudfoot John, Senn-Bilfinger Joerg: Glossary of terms used in medicinal chemistry. Part II (IUPAC Recommendations 2013). Pure Appl. Chem. 2013, 1. <http://dx.doi.org/10.1351/PAC-REC-12-11-23>
• Ha Young Mi, Uehara Yohei, Park Daeui, Jeong Hyoung Oh, Park Ji Young, Park Yun Jung, Lee Ji Yeon, Lee Hye Jin, Song Yu Min, Moon Hyung Ryong, Chung Hae Young: Synthesis and Preliminary In Vitro Biological Evaluation of 5-Chloro-2-(Substituted Phenyl)Benzo[d]Thiazole Derivatives Designed As Novel Antimelanogenesis Agents. Appl Biochem Biotechnol 2012, 168, 1416. <http://dx.doi.org/10.1007/s12010-012-9867-5>
• Uddin Reaz, Lodhi Mazhar U., Ul-Haq Zaheer: Combined Pharmacophore and 3D-QSAR Study on A Series of Staphylococcus aureus Sortase A inhibitors. Chemical Biology & Drug Design 2012, 80, 300. <http://dx.doi.org/10.1111/j.1747-0285.2012.01403.x>
• Stadlbauer Sven, Frank René, Scholz Matthias, Boehnke Solveig, Ahrens Verena M., Beck-Sickinger Annette G., Hey-Hawkins Evamarie: Imitation and modification of bioactive lead structures via integration of boron clusters. Pure Appl. Chem. 2012, 1. <http://dx.doi.org/10.1351/PAC-CON-11-11-02>
• Kubisa Przemyslaw, Rinaudo Marguerite, Schué François, Vert Michel, Doi Yoshiharu, Hellwich Karl-Heinz, Hess Michael, Hodge Philip: Terminology for biorelated polymers and applications (IUPAC Recommendations 2012). PureAppl Chem 2012, 1. <http://dx.doi.org/10.1351/PAC-REC-10-12-04>
• Langguth Peter, Seydel Joachim: Überarbeitetes Glossar zu Begriffen der Pharmazeutik. Angew Chem 2011, 123, 3635. <http://dx.doi.org/10.1002/ange.201100728>
• Wallach Izhar: Pharmacophore inference and its application to computational drug discovery. Drug Dev Res 2011, 72, 17. <http://dx.doi.org/10.1002/ddr.20398>
• Löwer Martin, Proschak Ewgenij: Structure-Based Pharmacophores for Virtual Screening. Mol Inf 2011, 30, 398. <http://dx.doi.org/10.1002/minf.201100007>
• Warr Wendy A.: Representation of chemical structures. WIREs Comput Mol Sci 2011, 1, 557. <http://dx.doi.org/10.1002/wcms.36>
• Scholz Matthias, Kaluđerović Goran N., Kommera Harish, Paschke Reinhard, Will Joanna, Sheldrick William S., Hey-Hawkins Evamarie: Carbaboranes as pharmacophores: Similarities and differences between aspirin and asborin. European Journal of Medicinal Chemistry 2011, 46, 1131. <http://dx.doi.org/10.1016/j.ejmech.2011.01.030>
• Laggner Christian, Markt Patrick, Aebischer-Gumy Christel, Ströhle Fabian, Möller Gabriele, Wolber Gerhard, Wilckens Thomas, Schuster Daniela, Kowalik Dorota, Kirchmair Johannes: Identification of chemically diverse, novel inhibitors of 17β-hydroxysteroid dehydrogenase type 3 and 5 by pharmacophore-based virtual screening. J STEROID BIOCHEM MOLEC BIOL 2011, 125, 148. <http://dx.doi.org/10.1016/j.jsbmb.2011.01.016>
• Elguero José: Polymorphism and Desmotropy in Heterocyclic Crystal Structures. Growth Des 2011, 11, 4731. <http://dx.doi.org/10.1021/cg200970t>
• Scholz Matthias, Hey-Hawkins Evamarie: Carbaboranes as Pharmacophores: Properties, Synthesis, and Application Strategies. Chemistry Review 2011, 111, 7035. <http://dx.doi.org/10.1021/cr200038x>
• Chen J.-Z., Myint K.-Z., Xie X.-Q.: New QSAR prediction models derived from GPCR CB2-antagonistic triaryl bis-sulfone analogues by a combined molecular morphological and pharmacophoric approach. SAR and QSAR in Environ Res 2011, 22, 525. <http://dx.doi.org/10.1080/1062936X.2011.569948>
• Ivchenko O., Younesi E., Shahid M., Wolf A., Muller B., Hofmann-Apitius M.: PLIO: an ontology for formal description of protein-ligand interactions. Bioinformatics (Oxford) 2011, 27, 1684. <http://dx.doi.org/10.1093/bioinformatics/btr256>
• Proudfoot John, Nosjean Olivier, Blanchard Jan, Wang John, Besson Dominique, Crankshaw Denis, Gauglitz Günter, Hertzberg Robert, Homon Carol, Llewellyn Lyndon: Glossary of terms used in biomolecular screening (IUPAC Recommendations 2011). Pure and App Chemis 2011, 1. <http://dx.doi.org/10.1351/PAC-REC-09-05-03>
• Barreca Maria Letizia, Iraci Nunzio, Manfroni Giuseppe, Cecchetti Violetta: Allosteric inhibition of the hepatitis C virus NS5B polymerase: in silico strategies for drug discovery and development. Future Medicinal Chemistry 2011, 3, 1027. <http://dx.doi.org/10.4155/fmc.11.53>
• Liao Chenzhong, Sitzmann Markus, Pugliese Angelo, Nicklaus Marc C: Software and resources for computational medicinal chemistry. Future Medicinal Chemistry 2011, 3, 1057. <http://dx.doi.org/10.4155/fmc.11.63>
• Seydel Joachim, Roy, Langenfeld Kathrin-Maria: Glossar zu Begriffen der Pharmazeutik. Angew Chem 2010, 122, 1351. <http://dx.doi.org/10.1002/ange.200906326>
• Schuster Daniela, Waltenberger Birgit, Kirchmair Johannes, Distinto Simona, Markt Patrick, Stuppner Hermann, Rollinger Judith M., Wolber Gerhard: Predicting Cyclooxygenase Inhibition by Three-Dimensional Pharmacophoric Profiling. Part I: Model Generation, Validation and Applicability in Ethnopharmacology. Mol Inf 2010, 29, 75. <http://dx.doi.org/10.1002/minf.200900071>
• Sebastian Aimy, Bender Andreas, Ramakrishnan Vibin: Virtual Activity Profiling of Bioactive Molecules by 1D Fingerprinting. Mol Inf 2010, 29, 773. <http://dx.doi.org/10.1002/minf.201000075>
• Rollinger Judith M., Kratschmar Denise V., Schuster Daniela, Pfisterer Petra H., Gumy Christel, Aubry Evelyne M., Brandstötter Sarah, Stuppner Hermann, Wolber Gerhard, Odermatt Alex: 11β-Hydroxysteroid dehydrogenase 1 inhibiting constituents from Eriobotrya japonica revealed by bioactivity-guided isolation and computational approaches. biorg med chem 2010, 18, 1507. <http://dx.doi.org/10.1016/j.bmc.2010.01.010>
• Seidel Thomas, Ibis Gökhan, Bendix Fabian, Wolber Gerhard: Strategies for 3D pharmacophore-based virtual screening. Drug Discov Today Technol 2010, 7, e221. <http://dx.doi.org/10.1016/j.ddtec.2010.11.004>
• Nasonov A. F.: Computational methods and software in computer-aided combinatorial library design. Russ J Gen Chem 2010, 80, 2541. <http://dx.doi.org/10.1134/S1070363210120248>
• Hähnke Volker, Hofmann Bettina, Grgat Tomislav, Proschak Ewgenij, Steinhilber Dieter, Schneider Gisbert: PhAST: Pharmacophore alignment search tool. J Comput Chem 2009, 30, 761. <http://dx.doi.org/10.1002/jcc.21095>
• Malo Stéphane: The contribution of (not so) public research to commercial innovations in the field of combinatorial chemistry. Policy Research 2009, 38, 957. <http://dx.doi.org/10.1016/j.respol.2009.03.002>
• Ramalho Teodorico C., Caetano Melissa S., da Cunha Elaine F.F., Souza Thais C.S., Rocha Marcus V.J.: Construction and Assessment of Reaction Models of Class I EPSP Synthase: Molecular Docking and Density Functional Theoretical Calculations. J Biomol Struct Dyn 2009, 27, 195. <http://dx.doi.org/10.1080/07391102.2009.10507309>
• Cuccioloni Massimiliano, Mozzicafreddo Matteo, Bonfili Laura, Cecarini Valentina, Eleuteri Anna Maria, Angeletti Mauro: Natural Occurring Polyphenols as Template for Drug Design. Focus on Serine Proteases. Chem Biol Drug Design 2009, 74, 1. <http://dx.doi.org/10.1111/j.1747-0285.2009.00836.x>
• Manallack David T.: The use of local surface properties for molecular superimposition. J Mol Model 2008, 14, 797. <http://dx.doi.org/10.1007/s00894-008-0320-1>
• Sanz G., Thomas-Danguin T., Hamdani E. H., Le Poupon C., Briand L., Pernollet J.-C., Guichard E., Tromelin A.: Relationships Between Molecular Structure and Perceived Odor Quality of Ligands for a Human Olfactory Receptor. Chemical Senses 2008, 33, 639. <http://dx.doi.org/10.1093/chemse/bjn032>
• Guérin Georges-Alexandre, Pratuangdejkul Jaturong, Alemany Monica, Launay Jean-Marie, Manivet Philippe: Rational and efficient geometric definition of pharmacophores is essential for the patent process. drug discov today 2006, 11, 991. <http://dx.doi.org/10.1016/j.drudis.2006.09.003>
• Schneider Gisbert, Fechner Uli: Computer-based de novo design of drug-like molecules. Nat Rev Drug Disc 2005, 4, 649. <http://dx.doi.org/10.1038/nrd1799>
• Bräse Stefan, Neuß Burkard: Glossar von Begriffen der Kombinatorischen Chemie. Angew Chem 2002, 114, 893. <http://dx.doi.org/10.1002/1521-3757(20020301)114:5<893::AID-ANGE893>3.0.CO;2-S>
• Link Andreas: Terminologie für die Anwendung temporär gebundener, löslichkeitsmodifizierender Auxiliare in der kombinatorischen Chemie – ein kritischer Kommentar. Angew Chem 2000, 112, 4203. <http://dx.doi.org/10.1002/1521-3757(20001117)112:22<4203::AID-ANGE4203>3.0.CO;2-4>